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Journal articles on the topic 'Calculation of spectra using DFT method for the crystal'

Author: Grafiati

Published: 24 April 2022

Last updated: 30 July 2025

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1

Zhang, Ziming, Qiang Cai, Jiadan Xue, Jianyuan Qin, Jianjun Liu, and Yong Du. "Co-Crystal Formation of Antibiotic Nitrofurantoin Drug and Melamine Co-Former Based on a Vibrational Spectroscopic Study." Pharmaceutics 11, no. 2 (2019): 56. http://dx.doi.org/10.3390/pharmaceutics11020056.

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The co-crystallization of active pharmaceutical ingredients (APIs) has received increasing attention due to the modulation of the relative physicochemical properties of APIs such as low solubility, weak permeability and relatively inferior oral bioavailability. Crystal engineering plays a decisive role in the systematic design and synthesis of co-crystals by means of exerting control on the inter-molecular interactions. The characterization and detection of such co-crystal formations plays an essential role in the field of pharmaceutical research and development. In this work, nitrofurantoin (

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2

Śmiszek-Lindert, Wioleta, Anna Michta, Aleksandra Tyl, Grzegorz Małecki, Elżbieta Chełmecka, and Sławomir Maślanka. "X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene." Journal of the Serbian Chemical Society 80, no. 12 (2015): 1489–504. http://dx.doi.org/10.2298/jsc150304060s.

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The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9) ?, b = 13.9800 (15) ?, c = 8.2638 (8) ?, Z = 4 and V = 832.41 (16) ?3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2) ?, b = 6.2273 (5) ?, c = 19.8610 (2) ?, ? = 109.787 (13)?, Z = 8 and unit cell volume is 2135.50 (4) ?3. Theoretical calcula

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3

Ho, Sin Hang, Stacey Smith, Jeremy Johnson, and David Michaelis. "Discovering nonlinear optical crystals and predicting their THz spectra through data mining and DFT calculations." Structural Dynamics 12, no. 2_Supplement (2025): A237. https://doi.org/10.1063/4.0000543.

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Crystalline materials have a variety of applications ranging from catalysis to semiconductors. One interesting and emerging application is nonlinear optics. When nonlinear optical (NLO) crystals are irradiated, the nonlinear responses of the crystals to the oscillating electric field produces light with a different frequency than the incident radiation. Using different NLO crystals, any frequency of light can be generated. For this reason, NLO crystals are in increasing demand for many photonic applications, such as the generation of terahertz radiation (THz) to investigate and utilize the vib

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4

Houache, Omar ElFarouk, Farida Allal, and Messouda Bouziani. "Cocrystal of captopril, synthesis, solid-state characterization and DFT calculation." STUDIES IN ENGINEERING AND EXACT SCIENCES 5, no. 3 (2024): e12635. https://doi.org/10.54021/seesv5n3-053.

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The physicochemical characteristics of active pharmaceutical ingredients (APIs) are improved by cocrystal formation. This study investigates the co-crystallization of captopril (CAP) with L-proline (PRO) using the liquid-assisted grinding synthesis method. Solid-state behavior is analyzed through differential scanning calorimetry (DSC), X-ray powder diffraction (XRD), Fourier-transform infrared (FTIR), and Scanning electron microscopy (SEM). DSC analysis showed distinct melting temperatures for CAP (105.27°C) and PRO (223.066°C). In the CAP-PRO system, two eutectics were observed: one at x1 =

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5

Sarojini, K., H. Krishnan, Charles C. Kanagam, and S. Muthu. "Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) Benzene Sulfonamide Using DFT Method." Advanced Materials Research 665 (February 2013): 101–11. http://dx.doi.org/10.4028/www.scientific.net/amr.665.101.

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The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges,

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6

Kendrick, John, and Andrew D. Burnett. "Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate." Journal of Infrared, Millimeter, and Terahertz Waves 41, no. 4 (2019): 382–413. http://dx.doi.org/10.1007/s10762-019-00643-8.

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AbstractA number of DFT programs with various combinations of pseudo-potentials and van der Waals’ dispersive corrections have been used to optimize the structure of sodium peroxodisulfate, Na2(SO4)2, and to calculate the infrared, attenuated total reflectance and terahertz absorption spectra of the powdered crystal. Comparison of the results from the different methods highlights the problems of calculating the absorption spectrum reliably. In particular the low frequency phonon modes are especially sensitive to the choice of grids to represent the wavefunction or the charge distribution, k-po

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7

Thangarasu, Subramanian, Vadivel Siva, Shunmuganarayanan Athimoolam, and Sultan Asath Bahadur. "Synthesis, Spectroscopic Studies, Antimicrobial Activity and Computational Calculations on 3-Nitroanilinium Dihydrogen Phosphate." Asian Journal of Chemistry 33, no. 5 (2021): 1099–106. http://dx.doi.org/10.14233/ajchem.2021.23086.

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3-Nitroanilinium dihydrogen phosphate (3NADP) has been synthesized and crystallized successfully using the method of solvent evaporation solution growth. The molecular structure has been optimized and geometrical parameters of 3NADP also have been analyzed using B3LYP function with density functional theory (DFT) and Hartree-Fock (HF) methods with a 6-311++G(d,p) basis set. The comparison between computed vibrational spectra and experimental result shows an appreciable agreement. The thermal stability of 3NADP crystal was analyzed using TG/DTA and the melting point was identified at 209 ºC. Th

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8

Rajasekar, L., T. M. Ahamed Hussain, and B. N. Sivasankar. "Computational, Spectral and Structural Studies of New Hydrazinium Hydrogen Phthalate Monohydrate Salt." Asian Journal of Chemistry 34, no. 8 (2022): 2133–40. http://dx.doi.org/10.14233/ajchem.2022.23859.

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Pure single crystals of Lewis acid-base salt, hydrazinium hydrogen phthalate monohydrate (HHPMH) has been synthesized, crystallized and isolated as a single crystal by slow evaporation method at room temperature (22 ºC). Analysis of analytical, spectral, thermal and structural data confirmed the salt formation in aqueous medium. The analytical data is in favour of the proposed composition HOOC-C6H4COO N2H5·H2O. The compound crystallized in a monoclinic crystal system and P21/C space group with cell parameters, a = 15.409(3) Å, b = 10.292(2) Å and c = 6.7087(12) Å. Though strong intramolecular

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9

Pulido, Ruth, Nelson Naveas, Raúl J. Martin-Palma, et al. "Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations." Materials 15, no. 18 (2022): 6237. http://dx.doi.org/10.3390/ma15186237.

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The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Dens

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10

Shi, Jian-Chao, Dan Zhao, Zhao Ma, Rui-Juan Zhang, Ya-Li Xue, and Bao-Zhong Liu. "A new disodium hafnium borate Na2Hf(BO3)2: synthesis, crystal structure, DFT calculations and luminescent properties." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 11 (2018): 753–60. http://dx.doi.org/10.1515/zkri-2017-2148.

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Abstract A ternary borate Na2Hf(BO3)2 has been prepared using a high temperature molten salt method and structurally determined by single crystal X-ray diffraction analysis. It crystallizes in dolomite-type structure with trigonal space group R3̅, and features a layer structure containing [Hf(BO3)2] layers and Na atom layers perpendicular to the c-axis. Band structure calculation using the density functional theory (DFT) method indicates that Na2Hf(BO3)2 has an indirect bond gap of about 4.76 eV. The photoluminescence excitation and emission spectra, decay curve, and the color coordinates of N

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11

Al-Hokbany, N. S., A. A. Dahya, I. Kh Warad, et al. "Structural and Theoretical Studies of 2-amino-3-nitropyridine." E-Journal of Chemistry 9, no. 4 (2012): 2191–204. http://dx.doi.org/10.1155/2012/895240.

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Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizingab-initio(MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set. Geometrical parameters (bond lengths, bond angles and torsion angles) were computed and compared with the experimental values obtained using X-ray single crystal measurements of the title compound. IR spectra were obtained and assigned by vibrational analysis. Comparing the theoretically calculated values (bond lengths, bond and dihedral angles) using both B3LYP/6-311++G(

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12

Jiang, Feng, Jiawen Song, Mengqi Dong, and Yinong Wang. "Preparation and Characterization of Paramagnetic Bis (8-Hydroxyquinoline) Manganese Crystals." Materials 13, no. 10 (2020): 2379. http://dx.doi.org/10.3390/ma13102379.

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The magnetic properties of π-conjugated bis (8-hydroxyquinoline) manganese (Mnq2) crystals are investigated. Rod-shaped Mnq2 crystals are prepared by using the physical vapor deposition method. Field emission scanning electronic microscopy spectra show that the Mnq2 nanorods have perfect plane quadrangular ends. Energy dispersive spectrometer and X-ray photoelectron spectroscopy analysis demonstrates that the powders and nanorods are the same compound with a high purity. X-ray diffraction analysis shows the high crystal quality of the prepared Mnq2 nanorods. The magnetic measurement, using alt

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13

Salah, Thouraya, Noureddine Mhadhbi, Ali Ben Ahmed, et al. "Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template." Crystals 13, no. 5 (2023): 746. http://dx.doi.org/10.3390/cryst13050746.

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Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR and FT-Raman spectroscopies, optical absorption and photoluminescence behavior. The title compound belongs to the triclinic space group P1¯, and in the crystal structure, the inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− and free water molecules, linked together by O–H···Cl hydrogen bonds and halogen···halogen interactions. In addition, Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecula

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14

H., Bougharraf* R. Benallal M. Elfaydi D. Mondieg Ph. Negrier S. Massip. "EXPERIMENTAL AND THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE AND CHARGE TRANSFER WITHIN SOME 8-HYDROXYQUINOLINE DERIVATIVES." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 5, no. 6 (2016): 209–21. https://doi.org/10.5281/zenodo.54780.

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A serie of novel 8-hydroxyquinoline derivatives: 5-HHQ, 5-MHQ, 5-EHQ and 5-PHQ were synthesized and characterized by means of IR, 1H and 13C NMR spectroscopic analysis. The crystal structures of 5-EHQ and 5-PHQ were solved by X-ray diffraction measurements on single crystal, the two others on powder samples. The UV–Visible spectra of molecules were performed in acetonitrile and ethanol. Density Functional Theory (DFT) and Hartree Fock (HF) methods have been used to determine its optimized geometrical parameters. Theoretical calculations such as HOMO-LUMO energies in fundamental state, in

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15

Büyükekşi, Sebile Işık, Namık Özdemir, and Abdurrahman Şengül. "Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride." European Journal of Chemistry 10, no. 2 (2019): 95–101. http://dx.doi.org/10.5155/eurjchem.10.2.95-101.1847.

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A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-depe

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16

Sabov, V. I., I. Ye Barchii, M. Piasecki, et al. "OPTICAL PROPERTIES OF THE AgBiP2Se6 SINGLE CRYSTAL." Scientific Bulletin of the Uzhhorod University. Series «Chemistry» 52, no. 2 (2024): 5–10. https://doi.org/10.24144/2414-0260.2024.2.5-10.

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The AgBiP2Se6 compound has emerged as one of the most studied hexachalcohypodiphosphates in recent years. This is interest is driven by its distinctive layered structure, which implies the possibility of obtaining monolayers and the observation of various of quantum effects. Most studies to date, however, have focused on first-principles calculations, while experimental investigations have primarily been limited to structural analysis and stoichiometric composition determination. This work partially addresses the gap in research by exploring the optical properties of AgBiP2Se6. Transmission sp

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17

Xiao, Jian-Chang, Qiong Wu, Yuan Lei, et al. "Synthesis, Single Crystal X-Ray Structure, Theoretical Studies of Triple-{MnIII-Schiff-Base}-Decorated Molybdate." Crystals 9, no. 12 (2019): 657. http://dx.doi.org/10.3390/cryst9120657.

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The design and synthesis of magnets with low dimensionality is currently an attractive research topic. The reaction of a Schiff base metal complex with simple molybdate has led to the formation of a new {MnIII-Schiff-base}-decorated molybdate heterometallic cluster, [{Mn(salpn)(H2O)}3MoO4](CH3COO)·2H2O (1) (salpn = N,N’-(1,3-propylene)bis(salicylideneiminate)). The hybrid aggregate was characterized using a range of methods including elemental analysis, single crystal x-ray diffraction, Infrared spectra (IR) spectroscopy, and x-ray structural analysis. The crystals of 1 are hexagonal: P63/m, a

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18

Hoshikawa, Ryusei, Ryoji Mitsuhashi, Eiji Asato, Jianqiang Liu, and Hiroshi Sakiyama. "Structures of Dimer-of-Dimers Type Defect Cubane Tetranuclear Copper(II) Complexes with Novel Dinucleating Ligands." Molecules 27, no. 2 (2022): 576. http://dx.doi.org/10.3390/molecules27020576.

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Only a limited number of multinucleating ligands can stably maintain multinuclear metal structures in aqueous solutions. In this study, a water-soluble dinucleating ligand, 2,6-bis{[N-(carboxylatomethyl)-N-methyl-amino]methyl}-4-methylphenolate ((sym-cmp)3−), was prepared and its copper(II) complexes were structurally characterized. Using the single-crystal X-ray diffraction method, their dimer-of-dimers type defect cubane tetranuclear copper(II) structures were characterized for [Cu4(sym-cmp)2Cl2(H2O)2] and [Cu4(sym-cmp)2(CH3O)2(CH3OH)2]. In the complexes, each copper(II) ion has a five-coord

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19

Rusevich, Leonid L., Mikhail G. Brik, Denis Gryaznov, et al. "A Comparative Study of A2SiF6 (A = Cs, K) Phosphor Host Matrices: Linear Combination of Atomic Orbital Hybrid Density Functional Theory Calculations." Materials 18, no. 9 (2025): 2025. https://doi.org/10.3390/ma18092025.

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Cesium hexafluorosilicate (Cs2SiF6, CSF) and potassium hexafluorosilicate (K2SiF6, KSF) compounds are suitable hosts for luminescent impurities. In this work, the results of first-principle calculations of the basic properties of both these compounds are discussed and compared with the available experimental and theoretical data. The simulations were performed using the CRYSTAL23 computer code within the linear combination of atomic orbitals (LCAO) method of the density functional theory (DFT) and the advanced hybrid DFT-HF exchange-correlation B1WC functional. A comparative study of the struc

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20

Thangarasu, S., V. Siva, S. Asath Bahadur, and S. Athimoolam. "Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies on Sulphate Salt of 3-Nitroaniline." Asian Journal of Chemistry 33, no. 1 (2020): 231–39. http://dx.doi.org/10.14233/ajchem.2021.22966.

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In this work, bis(3-nitroanilinium) sulfate (3NASU) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. The studied salt, 3NASU molecular structure has been optimized with density functional theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311++G(d,p) basis set. The geometrical parameters of 3NASU have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt

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21

Wałejko, Piotr, Łukasz Szeleszczuk, Dariusz Maciej Pisklak, and Sławomir Wojtulewski. "13C CP MAS NMR and DFT Studies of 6-Chromanyl Ethereal Derivatives." Molecules 27, no. 14 (2022): 4630. http://dx.doi.org/10.3390/molecules27144630.

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Vitamin E consists of a group of compounds including α- β- γ- and δ-tocopherols and α- β- γ- and δ-tocotrienols, containing the chroman-6-ol system. The recognition of the structural and dynamic properties of this system, present in all vitamers, seems to be important for the full explanation of the mechanism of the biological activity of vitamin E. This paper presents results of the structural analysis of the chosen 6-chromanyl ethereal derivatives using experimental (13 C NMR-in solution and solid state, as well as variable temperature experiments; single crystal X-ray diffraction) and theor

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22

Tabanez, Andreia M., Bernardo A. Nogueira, Alberto Milani, et al. "Thiabendazole and Thiabendazole-Formic Acid Solvate: A Computational, Crystallographic, Spectroscopic and Thermal Study." Molecules 25, no. 13 (2020): 3083. http://dx.doi.org/10.3390/molecules25133083.

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Thiabendazole (TBZ) is a substance which has been receiving multiple important applications in several domains, from medicine and pharmaceutical sciences, to agriculture and food industry. Here, a comprehensive multi-technique investigation on the molecular and crystal properties of TBZ is reported. In addition, a new solvate of the compound is described and characterized structurally, vibrationally and thermochemically for the first time. Density functional theory (DFT) calculations were used to investigate the conformational space of thiabendazole (TBZ), revealing the existence of two confor

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23

Alrooqi, Arwa, Amal A. Alshehri, Zahra M. Al-Amshany, et al. "Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics." Bulletin of the Chemical Society of Ethiopia 38, no. 2 (2024): 527–38. http://dx.doi.org/10.4314/bcse.v38i2.19.

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This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band).

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24

Fortes, A. Dominic, Ian G. Wood, Dario Alfè, Eduardo R. Hernández, Matthias J. Gutmann, and Hazel A. Sparkes. "Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70, no. 6 (2014): 948–62. http://dx.doi.org/10.1107/s205252061402126x.

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We have determined the crystal structure of ammonium carbonate monohydrate, (NH4)2CO3·H2O, using Laue single-crystal diffraction methods with pulsed neutron radiation. The crystal is orthorhombic, space groupPnma(Z= 4), with unit-cell dimensionsa= 12.047 (3),b= 4.453 (1),c= 11.023 (3) Å andV= 591.3 (3) Å3[ρcalc= 1281.8 (7) kg m−3] at 10 K. The single-crystal data collected at 10 and 100 K are complemented by X-ray powder diffraction data measured from 245 to 273 K, Raman spectra measured from 80 to 263 K and an athermal zero-pressure calculation of the electronic structure and phonon spectrum

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25

Altowyan, Mezna Saleh, Saied M. Soliman, Magda M. F. Ismail, Matti Haukka, Assem Barakat та Mohammed Salah Ayoup. "Efficient Consecutive Synthesis of Ethyl-2-(4-Aminophenoxy) Acetate, a Precursor for Dual GK and PPARγ Activators, X-ray Structure, Hirshfeld Analysis, and DFT Studies". Crystals 12, № 2 (2022): 227. http://dx.doi.org/10.3390/cryst12020227.

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Herein, we report a facile synthesis of ethyl-2-(4-aminophenoxy)acetate 4 as a building synthon for novel dual hypoglycemic agents. This building template was synthesized by alkylation of 4-nitrophenol with ethyl bromo-acetate followed by selective reduction of the nitro group. This reduction methoddoes not require nascent hydrogen or any reaction complexity; it goes easily via consecutive reaction in NH4Cl/Fe to yield our target synthon as very pure crystals. This product was characterized by 1HNMR, 13CNMR, COSY, NOESY NMR spectroscopy, and elemental analysis. Additionally, its structure was

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Lysenok, Alyona A., Pavel A. Kalmykov, Nina I. Giricheva, Tatiana G. Volkova та Elena G. Belkina. "Quantum-chemical modeling of hydrogen bonds in α-glycine". Butlerov Communications 57, № 1 (2019): 21–26. http://dx.doi.org/10.37952/roi-jbc-01/19-57-1-21.

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Quantum chemistry was used to simulate a fragment of α-glycine crystal consisting of 5 and 6 glycine molecules. The α-glycine crystal fragment model was constructed using X-ray diffraction data contained in the Cambridge Crystallographic Database (CCDC). Theoretical IR spectra were obtained. It was shown that in a fragment of a crystal, glycine molecules in zwitterionic form form N-H...O hydrogen bonds of different strength, which correspond to different frequencies of stretching vibrations νst (N-H) of the NH3+ group. Full optimization of glycine crystal fragments consisting of a small number

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Arslan, Nahide Burcu, and Fatma Aydin. "The crystal magnification, characterization, X-ray single crystal structure, thermal behavior, and computational studies of the 2,4,6-trimethylpyridinium picrate." European Journal of Chemistry 13, no. 4 (2022): 468–77. http://dx.doi.org/10.5155/eurjchem.13.4.468-477.2349.

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A crystal of organic salt, 2,4,6-trimethylpyridinium picrate (TMPPc), was synthesized and magnified by slow evaporation in a polar aprotic solvent and characterized by 1H NMR, 13C NMR, and FT-IR spectroscopic methods. X-ray diffraction analysis of the crystal structure of the compound TMPPc showed the presence of a monoclinic space group with a = 4.0174(4) Å, b = 27.863(3) Å, c = 13.9247(17) Å, β = 95.741(4)°, V = 1550.9(3) Å3, Z = 4, T = 296 K, μ(MoKα) = 0.123 mm-1, Dcalc = 1.500 g/cm3, 62749 reflections measured (5.88° ≤ 2Θ ≤ 57.058°), 3911 unique (Rint = 0.0536, Rsigma = 0.0226) which were

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Harper, Angela F., Matthew L. Evans, James P. Darby, et al. "Ab initio Structure Prediction Methods for Battery Materials : A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries." Johnson Matthey Technology Review 64, no. 2 (2020): 103–18. http://dx.doi.org/10.1595/205651320x15742491027978.

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Portable electronic devices, electric vehicles and stationary energy storage applications, which encourage carbon-neutral energy alternatives, are driving demand for batteries that have concurrently higher energy densities, faster charging rates, safer operation and lower prices. These demands can no longer be met by incrementally improving existing technologies but require the discovery of new materials with exceptional properties. Experimental materials discovery is both expensive and time consuming: before the efficacy of a new battery material can be assessed, its synthesis and stability m

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Sabov, V. I., A. I. Pogodin, M. Yu Sabov, et al. "STUDY OF ELECTRONIC STRUCTURE OF Ag2Se, Sb2Se3, AgSbP2Se6." Scientific Bulletin of the Uzhhorod University. Series «Chemistry» 51, no. 1 (2024): 5–18. http://dx.doi.org/10.24144/2414-0260.2024.1.5-18.

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The crystal structure of the AgSbP2Se6 compound was studied by X-ray powder method. Crystal chemical structural calculations using the EXPO–CCP14 software complex showed that the AgSbP2Se6 compound crystallizes in trigonal syngoni, SG R-3, unit cell parameters a = 6.61573 Å, c = 39.86223 Å, V=1510.94 Å3, Z=6. A crystal-chemical analysis of the structures of complex selenides Ag2Se, Sb2Se3, AgSbP2Se6 was carried out. Ag2Se compound (low-temperature modification) crystallizes in orthorhombic syngonia (P212121). Ag+ cations are bound in a 3-coordinate geometry with three equivalent Se2– atoms. Se

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Ilchuk, H., M. Solovyov, I. Lopatynskyi, F. Honchar, and F. Tsyupko. "First principles DFT calculations of the optical properties of A4BX6 group crystals." Physics and Chemistry of Solid State 22, no. 1 (2021): 117–22. http://dx.doi.org/10.15330/pcss.22.1.117-122.

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The results of investigating of the electron band energy structure and optical properties of A4BX6 (Tl4HgI6 and Tl4CdI6) group crystals are presented. The energy band structures of Tl4HgI6 and Tl4CdI6 crystals are calculated from the first principles within generalized gradient approximation (GGA). The band structure and reflection index were calculated using a pseudopotential method in the framework of density functional theory. Optical absorption edge in Tl4HgI6 and Tl4CdI6 is formed by direct optical transitions. The spectral dependence of the reflection index was calculated on the basis of

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31

Ram, N. Patel, Pratap Singh Yogendra, Singh Yogendra, and J. Butcher Raymond. "Synthesis, crystal structure, DFT calculations and superoxide dismutase activity of copper(II) complex with pyridine-2-carboxylic acid." Journal of Indian Chemical Society 93, May 2016 (2016): 469–80. https://doi.org/10.5281/zenodo.5639142.

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Department of Chemistry, A. P. S. University, Rewa-486 003, Madhya Pradesh, India <em>E-mail</em> : rnp64@gmail.com Department of Inorganic and Structural Chemistry, Howard University, Washington DC, 22031 USA <em>Manuscript received online 01 October 2015, accepted 15 December 2015</em> Copper<sup>(II)</sup> complexes with pyridine-2-carboxylic acid (2-pca) has been synthesized and characterized using various physicochemical methods. The structure of this complex has been solved by X-ray crystallographic methods. The coordination geometry of the copper<sup>(II)</sup> is very close to square p

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32

Kovalev, Yu M., E. V. Pomykalov, and O. A. Shershneva. "MODELING OF HEATING OF ENERGY MATERIALS." Bulletin of the South Ural State University series "Mathematics. Mechanics. Physics" 14, no. 2 (2022): 72–79. http://dx.doi.org/10.14529/mmph220208.

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An analysis of the known approximations for describing the dependence of the heat capacity at a constant volume of energetic materials (molecular crystals) on the crystal temperature has shown that there are reliable approximations of the dependence of the heat capacity at a constant volume that do not require complex quantum mechanical calculations to determine the frequencies of normal vibrations, both intermolecular and inside the molecule. To obtain the dependence of the thermal part of the internal energy of a molecular crystal, which is responsible for heating the material, it is require

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Reema Chand, Mohseen Ahmed, and Bibhesh K. Singh. "Spectro-Thermal Characterization, DFT Calculations and Antimicrobial Activities of Oxime Ligand and Its Mn(II) & Co(II) Metal Complexes." Journal of Advanced Chemical Sciences 11, no. 1 (2025): 832–37. https://doi.org/10.30799/jacs.272.25110103.

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An appropriate conventional method was employed to synthesize a new oxime-based ligand, 2,4-dihydroxybenzaldehyde oxime, and its transition metal (II) complexes with Mn and Co ions. The coordination behavior, bonding nature, and crystal structures of these complexes were elucidated using spectroscopic techniques, including FT-IR, UV-Visible, and powder X-ray diffraction. UV-Visible spectral analysis suggests that both metal complexes exhibit an octahedral geometry. Additionally, molecular modeling through Density Functional Theory (DFT) calculations provided detailed insights into their electr

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34

Mucha, Wiktor, Julia Bąkowicz, Magdalena Malik, and Barbara Morzyk-Ociepa. "Structural, Vibrational Spectroscopic and Theoretical (DFT) Studies of 4-Chloro- and 5-Chloro-7-azaindole-3-carbaldehydes." Crystals 14, no. 7 (2024): 631. http://dx.doi.org/10.3390/cryst14070631.

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Molecular structures of 5-chloro-7-azaindole-3-carbaldehyde (5Cl7AICA) and 4-chloro-7-azaindole-3-carbaldehyde (4Cl7AICA) were investigated using infrared and Raman spectroscopy supported by density functional theory (DFT) calculations. Theoretical studies were carried out with three DFT methods, which include dispersion corrections: B3LYP-D3, PBE0-D3, and ωB97X-D. A single-crystal X-ray diffraction analysis was performed for 5Cl7AICA. The compound crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 3.82810(12) Å, b = 12.7330(3) Å, c = 15.9167(5) Å, and β = 94

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35

Mousavi, Homa, María Eugenia García-Rubiño, Duane Choquesillo-Lazarte та ін. "H(N3)dap (Hdap = 2,6-Diaminopurine) Recognition by Cu2(EGTA): Structure, Physical Properties, and Density Functional Theory Calculations of [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O". Molecules 28, № 17 (2023): 6263. http://dx.doi.org/10.3390/molecules28176263.

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Reactions in water between the Cu2(µ-EGTA) chelate (EGTA = ethylene-bis(oxyethyleneimino)tetraacetate(4-) ion) and Hdap in molar ratios 1:1 and 1:2 yield only blue crystals of the ternary compound [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O (1), which has been studied via single-crystal X-ray diffraction and various physical methods (thermal stability, spectral and magnetic properties), as well as DFT theoretical calculations. In the crystal, uncoordinated water is disordered. The tetranuclear complex molecule also has some irrelevant disorder in an EGTA-ethylene moiety. In the complex molecule, bo

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36

Lkhagvajav, Sarantuya, Namsrai Tsogbadrakh, Enkhjargal Enkhbayar, Sevjidsuren Galsan, and Pagvajav Altantsog. "Structural and electronic properties of the spinel Li₄Ti₅O₁₂." Mongolian Journal of Chemistry 20, no. 46 (2019): 7–12. http://dx.doi.org/10.5564/mjc.v20i46.1236.

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In this study, the structure and electronic properties of the spinel compound Li4Ti5O12 (LTO) are investigated both theoretical and experimental methods. The experimental studies of structural and electronic properties were performed by X-ray diffraction and UV-visible spectroscopy. The first principles calculations allowed to establish the relationship between the structure and electronic properties. The spinel type structure of LTO is refined by the Rietveld analysis using the X-ray diffraction (XRD). The band gap of LTO was determined to be 3.55 eV using the UV-visible absorption spectra. T

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37

Ignatius, I. Cicili, S. Dheivamalar, K. Kirubavathi, and K. Selvaraju. "Experimental and DFT computational studies of L-alanine cadmium chloride crystals." International Journal of Computational Materials Science and Engineering 05, no. 01 (2016): 1630001. http://dx.doi.org/10.1142/s2047684116300015.

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In this work, we report the combined experimental and theoretical study on molecular structure and vibrational spectra of nonlinear optical crystal L-alanine cadmium chloride (LACC). The single X-ray diffraction studies have revealed that the compound crystallizes in monoclinic system C2 space group with cell parameters [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. FTIR and Raman spectra of the nonlinear optical materials LACC have been recorded and analyzed. The optimized geometric bond length and bond angles are obtained with the help of density funct

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Kumar, Sachin, Naven Kumar, Kamna Yadav, and R. P. Singh. "DFT study of optoelectronic spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se and Te)." Materials Science-Poland 37, no. 3 (2019): 417–25. http://dx.doi.org/10.2478/msp-2019-0045.

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AbstractDFT analyses of electronic and optical spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se, Te) have been carried out. The study of electronic spectra has been made in terms of band structure and density of states using full potential linear augmented plane wave plus local orbital method. Band structure calculations have been carried out under the approximations PBE-GGA, PBE-Sol, LDA and TB-mBJ. Band structures of these materials show that Ba2CdS3, Ba2CdSe3 and Ba2CdTe3 crystals possess a band gap less than 1 eV, underestimated relative to the experimental/theoretical literatur

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Jahangirli Z. A., Mamedova I. A., Huseynova Sh. T., et al. "Ab initio calculations and experimental study of the electronic properties of CdGa-=SUB=-2-=/SUB=-S-=SUB=-4-=/SUB=- single crystals by spectral ellipsometry." Physics of the Solid State 64, no. 3 (2022): 339. http://dx.doi.org/10.21883/pss.2022.03.53190.211.

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The electronic properties of CdGa2S4 single crystals have been studied experimentally using spectral ellipsometry and theoretically from first principles using density functional theory (DFT). Using ellipsometric studies in the energy range of 0.7-6.5 eV, the imaginary and real parts of the dielectric function along and perpendicular to the optical axis, the dispersion of the refractive, extinction, and absorption coefficients are determined. The width of the direct band gap is estimated. The band structure, the origin of the energy states, the optical functions, and the partial densities of s

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Mahmud, Muhammad Nur Maulidin, and Sudarlin Sudarlin. "Theoretical Study of the Use of Cyano Acid Derivatives as Electron Acceptors in Cyanidin as Compounds of Dye Sensitized Solar Cells (DSSC)." Jurnal Kimia Sains dan Aplikasi 22, no. 1 (2018): 1–6. http://dx.doi.org/10.14710/jksa.22.1.1-6.

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Theoretical study of the use of cyano acid derivatives as electron acceptor groups in cyanidine as dye compounds of dye sensitized solar cells (DSSC) has been carried out based on energy parameters of HOMO-LUMO, LUMO electron localization, spectra, light absorption efficiency, coupling constants, and sensitizer bond length with TiO2. This study aims to determine the effect of cyanoacetic acid, cyanoacrylic benzothiadizole, cyanovinyl acid and cyanosynamic acid as electron acceptors on the photoelectric characteristics of cyanidine and determine the cyanoic acid derivative which can produce cya

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41

Boraei, Ahmed T. A., Saied M. Soliman, Sammer Yousuf, and Assem Barakat. "Synthesis Single Crystal X-ray Structure DFT Studies and Hirshfeld Analysis of New Benzylsulfanyl-Triazolyl-Indole Scaffold." Crystals 10, no. 8 (2020): 685. http://dx.doi.org/10.3390/cryst10080685.

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Benzylsulfanyl-triazolyl-indole scaffold was synthesized through coupling of 4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3(2H)-thione and benzyl bromide in EtOH under basic conditions (K2CO3). The benzylation direction was deduced from the 13C NMR signal found at 35.09 ppm, assigned for the methylene carbon of the benzyl group, this value indicates that the benzyl group attacks sulfur, not nitrogen. 1H NMR, 13C NMR, COSY, HMQC, HRMS and X-ray single crystal diffraction analysis were used for structure assignment. The desired compound accomplished in good yield. Hirshfeld analysis revealed the impo

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Nathiya, A., H. Saleem, S. Bharanidharan, M. Suresh, and M. Syed Ali Padusha. "Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation." International Letters of Chemistry, Physics and Astronomy 61 (November 2015): 162–77. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.61.162.

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FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N’-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO c

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43

Nathiya, A., H. Saleem, S. Bharanidharan, M. Suresh, and M. Syed Ali Padusha. "Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation." International Letters of Chemistry, Physics and Astronomy 61 (November 3, 2015): 162–77. http://dx.doi.org/10.56431/p-062b80.

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FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N’-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO c

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44

Bender, Christopher O., René T. Boeré, Peter W. Dibble, and Ryan T. McKay. "Structures of the 2:1 adducts of benzyne with 2-methylanisole and benzene." Canadian Journal of Chemistry 85, no. 7-8 (2007): 461–65. http://dx.doi.org/10.1139/v07-058.

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The 2:1 adduct of benzyne with 2-methylanisole is shown to have the bisbenzotricyclic structure 6,6a,11,11a-tetrahydro-5-methoxy-6-methyl-5,6,11-metheno-5H-benzo[a]fluorene by a single-crystal X-ray diffraction study (C20H18O: Pca21, a = 15.0497(17), b = 9.87783(11), c = 9.6846(11); Z = 4; 1672 data points, R1 = 0.0325). This structure is compared to an unpublished crystal structure of the parent hydrocarbon 6,6a,11,11a-tetrahydro-5,6,11-metheno-5H-benzo[a]fluorene, C18H14. Both structures have also been computed by DFT methods at the B3LYP/6-311(d,p) level of theory. Bond distances and angles

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Cuong, Ngo Tuan. "ABSORPTION OF SOME SMALL SILVER CLUSTERS: DFT AND CASPT2 CALCULATIONS." Vietnam Journal of Science and Technology 55, no. 6A (2018): 72. http://dx.doi.org/10.15625/2525-2518/55/6a/12367.

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Two quantum chemical methods which are the time-dependent density functional theory (TD-DFT) and the complete active space CASPT2/CASSCF have been used in modeling absorption spectra of silver clusters Agn (n = 2, 3, 4, 6, 8). There is an overall good agreement between TD-DFT and CASPT2 results for transition energies. The absorption spectra of the Agn clusters examined can reasonably be simulated using the excitation energies obtained by either TD-DFT or CASPT2 method. The main result emerged from this calculation is that the TD-DFT method is suitable for treatment of excited states of Ag clu

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46

Jiang, Lu, Shu-Kai Yao, Kai Zhang, et al. "Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method." Molecules 23, no. 11 (2018): 2780. http://dx.doi.org/10.3390/molecules23112780.

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A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm−1, for Raman scattering and two peaks, at 450 cm−1 and 1507 cm−1, for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII and VIII and ice X. Despite many experimental and theoretical works on ice X, only this study has clearly indicated t

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47

Loska, Barbara, Yuki Arakawa, and Katarzyna Merkel. "Theoretical Insights into Twist–Bend Nematic Liquid Crystals: Infrared Spectra Analysis of Naphthalene-Based Dimers." Materials 18, no. 9 (2025): 1971. https://doi.org/10.3390/ma18091971.

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In this study, we employed density functional theory (DFT), a standard method in quantum chemistry, to investigate the structural intricacies of thioether-linked naphthalene-based liquid-crystal dimers. The theoretical analysis included the calculation of the molecular bend angle, a crucial factor influencing the formation of the twist–bend nematic (NTB) phase, as well as other molecular parameters such as transition dipole moments, bond lengths, and bond energies. These calculations allowed for the determination of the probable conformations and the computation of their vibrational spectra, w

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Kazachenko, Aleksandr S., Feride Akman, Natalya Yu Vasilieva, et al. "Catalytic Sulfation of Betulin with Sulfamic Acid: Experiment and DFT Calculation." International Journal of Molecular Sciences 23, no. 3 (2022): 1602. http://dx.doi.org/10.3390/ijms23031602.

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Betulin is an important triterpenoid substance isolated from birch bark, which, together with its sulfates, exhibits important bioactive properties. We report on a newly developed method of betulin sulfation with sulfamic acid in pyridine in the presence of an Amberlyst®15 solid acid catalyst. It has been shown that this catalyst remains stable when being repeatedly (up to four cycles) used and ensures obtaining of sulfated betulin with a sulfur content of ~10%. The introduction of the sulfate group into the betulin molecule has been proven by Fourier-transform infrared, ultraviolet-visible, a

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49

Soylu, Mustafa Serkan. "Synthesis, spectroscopic, crystal structure and DFT investigation of the Cu(II) complex with mixed 2,2’-dimethylmalonate/2,2'-bipyridine ligands." Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27, no. 1 (2025): 297–314. https://doi.org/10.25092/baunfbed.1538657.

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In this study; a mixed ligand Cu(II) complex, [Cu(Me2mal)(bpy)(H2O)]∙H2O (Me2mal-2= Dimethylmalonate dianion, bpy=2,2'-bipyridine) was synthesized and characterized experimentally and theoretically by IR, UV and single crystal X-ray diffraction. The complex crystallizes in the orthorhombic system with space group Pnnm. In the complex, the Cu center is coordinated by a Me2mal-2 dianion and a bpy molecule, and the N2O2 exhibits square-planar geometry. The axial position was occupied by the water molecule. The crystal packing of the complex is stabilized by O-H…O hydrogen bonds and  interactio

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50

Hao, Xuan, Jinfeng Liu, Hongyuan Luo, et al. "Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level." Crystals 9, no. 5 (2019): 256. http://dx.doi.org/10.3390/cryst9050256.

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Molecular crystal plays an important role in many fields of science and technology, but it often crystallizes in different polymorphs with different physical properties. To guide the experimental synthesis of candidate materials, the atomic-scale model is frequently used to predict the most stable polymorph and its structural properties. Here, we show how an ab initio method can be used to achieve a rapid and accurate prediction of sulfathiazole crystal polymorphs (an antibiotic drug), based on the Gibbs free energy calculation and Raman spectra analysis. At the atmospheric pressure and the te

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