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Journal articles on the topic 'DFT / B3LYP / 6-31G (d'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

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AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is

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2

Qi, Zheng-Hang, Ye Zhang, Gui-Yu Ruan, Yi Zhang, Yong Wang, and Xing-Wang Wang. "Theoretical studies on the activation mechanism involving bifunctional tertiary amine–thioureas and isatylidene malononitriles." RSC Advances 5, no. 43 (2015): 34314–18. http://dx.doi.org/10.1039/c5ra01821h.

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DFT studies on the activation mechanism of the Michael addition reactions containing bifunctional tertiary amine–thioureas and isatylidene malononitriles have been performed at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d) level of theory.

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3

ZHA, DONG, LAI-CAI LI, YAN ZHENG, XIN WANG, AN-MIN TIAN, and NING-BEW WONG. "THEORETICAL STUDY OF THE HYDROLYSIS MECHANISM OF METABOLIC PRODUCT FROM TIRAPAZAMINE'S UNDERGOING ENZYMATIC CATALYSIS." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 235–42. http://dx.doi.org/10.1142/s0219633606002143.

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Two different hydrolysis mechanisms of metabolic product from tirapazamine's enzymatic catalysis have been studied by density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-311+G(d) levels. The results indicate that the activation barrier of rate-controling step of Brown's model is smaller than that of Denny's model.

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4

Guo, Ying, Huaxin Zhu, Guofeng Yang, et al. "Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450062. http://dx.doi.org/10.1142/s021963361450062x.

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A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenoph

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5

UGURLU, Guventurk. "Density Functional Theory Studies of Structural Nonlinear Optic and Electronic Properties of Chalcone (E)-3-(Furan-2-Yl)-1-Phenylprop-2-en-1-one Molecule." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 63–68. http://dx.doi.org/10.55549/epstem.1055601.

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In this study, the geometry optimization of Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one molecule was performed at Density Functional Theory (DFT) with Becke-3-Lee-Yang-Parr (B3LYP) the hybrid functional using the 6-311++G(d,p) basis set in the gas phase. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), and hyperpolarizability (β) values of title molecule were calculated DFT/B3LYP/6-311++G(d,p) method in the ground sate. The 1H and 13C NMR spectroscopy values of the molecule were calculated at DFT/B3LYP

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6

Liang, Hanzhao, Zhigang Li, YunKun Kuang, et al. "Quantum chemical study on non-thermal plasma degradation tar in gasification syngas." Journal of Physics: Conference Series 2713, no. 1 (2024): 012059. http://dx.doi.org/10.1088/1742-6596/2713/1/012059.

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Abstract The bond dissociation energies (BDEs) of benzene, toluene, and naphthalene which are the main components of tar in fluidized bed gasification syngas have been investigated by B3LYP method at 6-31G (d, p), 6-31G+ (d, p), 6-31G++ (d, p) and 6-311G++ (d, p) basis setsof density functional theory (DFT).The structures of benzene, toluene, naphthalene, and corresponding radicals were optimized, and their total energiesand zero-point energies (ZPE) were calculated.The frequency analysis was carried out, then, the transition state and the high order saddle were excluded, and the influence of

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7

Rengifo, Emerson, and Gustavo Murillo. "DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dim." Revista de Ciencias 16 (April 12, 2013): 117–22. http://dx.doi.org/10.25100/rc.v16i0.507.

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Calculations of the electronic structure of a stacked dimmer sequence from the D(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum level of theory that yields a reliable description for these systems, the basis sets 6-31g*, 6-31g*+BSSE, 6-311g*, 6-311g**, 6-311++g** along with the B3LYP and PBE0 exchange-correlation functionals were employed. These results are then used to implement a one dimensional model of long stacked systems to obtain a new semiempirical method that can be employed at low computatio

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8

Ridha, Salah M. A., Zahraa Talib Ghaleb, and Abdulhadi Mirdan Ghaleb. "The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods." East European Journal of Physics, no. 1 (March 2, 2023): 197–204. http://dx.doi.org/10.26565/2312-4334-2023-1-26.

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A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electronic properties especially UV-Vis and FT-IR spectra, of the title compound were analyzed and then compared with available experimental data. The calculated harmonic vibrational frequencies have been scaled with standard scaling factors 0.9 and 0.965 for HF and DFT/B3LYP, respectively and then compared with available experimental FT-IR spectrum.

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9

LI, QIAN SHU, and YONG DONG LIU. "THE DISSOCIATION AND ISOMERIZATION REACTIONS OF N11 ISOMERS." Journal of Theoretical and Computational Chemistry 02, no. 01 (2003): 15–22. http://dx.doi.org/10.1142/s0219633603000306.

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The dissociation and isomerization reactions of N 11 isomers, including the two structures 1 and 3 previously studied as well as the three new structures 2, 4, and 5, were investigated by the density functional theory (DFT) at the B3LYP/6-31G(d), B3LYP/6-311G(d), and B3LYP/6-311+G(3df)//B3LYP/6-311G(d) levels of theory. The results indicate that, similar to previous results on N 9 and N 10 isomers, the barrier heights for structures 1 and 2 to lose N 2 are about 10–15 kcal/mol whereas the barrier heights for structures 1–3 to lose N 3 are about 25–30 kcal/mol. Therefore, it seems that N 2 is e

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10

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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11

Arslan, Hakan, Aydin Demircan, Gun Binzet, and Ilhan Ozer Ilhan. "Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate." Journal of Chemistry 2013 (2013): 1–13. http://dx.doi.org/10.1155/2013/124659.

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The molecular structure, vibrational frequencies, and infrared intensities of thetert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2 kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairl

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12

Hamzehloueian, Mahshid, Yaghoub Sarrafi, and Zahra Aghaei. "An experimental and theoretical study on the regioselective synthesis of a new class of spiropyrrolothiazoles with quinoxaline motifs via a 1,3-dipolar cycloaddition reaction. An evaluation of DFT methods." RSC Advances 5, no. 93 (2015): 76368–76. http://dx.doi.org/10.1039/c5ra14071d.

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13

Ghasemi, Ashraf Sadat, Mahsan Deilam, and Fereydoun Ashrafi. "INVESTIGATION OF MOLECULAR STRUCTURE AND EXPERIMENTAL AND THEORETICAL SPECTROSCOPIC STUDIES OF ANTICANCER DRUGS - A REVIEW." Ciência e Natura 38, no. 2 (2016): 1124. http://dx.doi.org/10.5902/2179460x21525.

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In many literatures, both experimental and computational study on molecular structure and spectroscopic assignments of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. From the optimized geometry of the molecules, Molecular structure (bond lengths, bond angles and torsion ang

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14

Benhalima, N., S. Yahiaoui, N. Boubegra, et al. "Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one." International Journal of Advanced Chemistry 6, no. 1 (2018): 121. http://dx.doi.org/10.14419/ijac.v6i1.11795.

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In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural po

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15

Semire, Banjo, and Olusegun Ayobami Odunola. "Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl₂ and CF₂ Bridged Derivatives." Indonesian Journal of Chemistry 15, no. 1 (2015): 93–100. http://dx.doi.org/10.22146/ijc.21229.

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Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H

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16

Hasanein, Ahmed A., Yasser R. Elmarassi, and Ahmed M. Ramadan. "TD-DFT study on some triphenylamine-based organic dyes as photosensitizers in DSSCs." Journal of Theoretical and Computational Chemistry 13, no. 08 (2014): 1450064. http://dx.doi.org/10.1142/s0219633614500643.

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Geometrical and molecular electronic structure calculations on a series of metal free organic dyes based on triphenylamine (TPA) moiety have been performed using the TD-DFT methods. The B3LYP/6-31G, B3LYP/6-31G(d,p), M06-HF/6-31G(d,p) and WB97XD/6-31G(d,p) levels of theory have been utilized to predict the relationships between chemical structure and theoretically calculated molecular electronic properties of the studied dyes which may help in optimizing the properties of TPA-based photosensitizers in DSSCs. The solvation process of these dyes has been taken into account by means of the polari

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17

Şen, Fatih. "Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies." Macedonian Journal of Chemistry and Chemical Engineering 38, no. 2 (2019): 183. http://dx.doi.org/10.20450/mjcce.2019.1679.

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This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm–1 to 4000 cm–1. The 1H and 13C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (1H and 13C) spectral bands. The struc

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18

Karaman, Rafik. "Accelerations in the Lactonization of Trimethyl Lock Systems Are due to Proximity Orientation and not to Strain Effects." Research Letters in Organic Chemistry 2009 (March 26, 2009): 1–5. http://dx.doi.org/10.1155/2009/240253.

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DFT at B3LYP/6-31G(d,p) and HF at 6-31G and AM1 semiempirical calculations of thermodynamc and kinetic parameters for the trimethyl lock system (an important enzyme model) indicate that the remarkable enhancement in the lactonizations is largely the result of a proximity orientation as opposed to the currently advanced strain effect.

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19

Ardjani, Ahmed Taki Eddine, and Sidi Mohamed Mekelleche. "Theoretical study of the structure, spectroscopic properties and anti-cancer activity of tetrahydrochromeno[4,3-b]quinolines." Journal of Theoretical and Computational Chemistry 14, no. 07 (2015): 1550052. http://dx.doi.org/10.1142/s0219633615500522.

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In the present work, a theoretical study of the geometrical structures and spectroscopic (IR, 1H and [Formula: see text]C NMR, UV-visible) properties, and anti-cancer activity of cis-fused tetrahydrochromeno[4,3-b]quinolines have been performed. The equilibrium geometries have been optimized at the B3LYP/6-31G(d) computational level and the present study puts in evidence the stability preference of the cis stereoisomers in comparison with the trans ones as expected experimentally. The vibrational frequencies and IR spectra were calculated at the same level of theory and compared to experimenta

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20

Yergaliyeva, E. M., L. A. Kayukova, A. V. Vologzhanina, G. P. Baitursynova, and V. V. Vazhev. "DFT STUDIES OF STRUCTURAL PARAMETERS, VIBRATIONAL FREQUENCIES AND NMR SPECTRA OF 3-(1H-BENZO[D]IMIDAZOL-1-YL)-N'-(TOSYLOXY)PROPANIMIDAMIDE." Chemical Journal of Kazakhstan, no. 4 (December 15, 2021): 15–25. http://dx.doi.org/10.51580/2021-1/2710-1185.46.

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Amidoxime derivatives have practically valuable biological properties. We have previously obtained new spiropyrazolinium compounds by arylsulfo-chlorination of β-aminopropioamidoximes, but in case of β-(benzimidazol-1-yl)pro-pioamidoxime we have obtained O-substitution product – 3-(1H-benzo[d]imidazol-1-yl)-N'-(tosyloxy)pro-panimidamide. The aim of the work is predicting of structural parameters (bond lengths, bond angles), vibrational frequencies and NMR spectra of 3-(1H-benzo-[d]imidazol-1-yl)-N'-(tosyloxy)propanimidamide. The calculations were performed using Gaussian 09 package. Structural

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21

BEYTUR, Murat, and Haydar YUKSEK. "The Investigation of Spectroscopic and Electronic Properties of 3-Ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Compound Using Density Functional Theory and Hartree-Fock Basis Sets." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 79–87. http://dx.doi.org/10.55549/epstem.1055607.

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In this study, we reported a combined experimental and theoretical study on 3-n-propyl-4-(3-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by Uv-Vis, FT-IR spectra, 1H and 13C NMR. UV-visible absorption spectra and the stimulation contributions in UV-visible transitions were obtained with TD-DFT/B3LYP and TD-FF methods and 6-311G(d) polarizer set based on optimized structure. Calculated absorption wavelengths (λ), oscillator power (f) and excitation energies were compared with experimental values. The calculated IR da

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22

RAGAVI.R, RAJESH.P, VIGNESH.N, and BASKARAN.M. "Molecular Geometry, Bond Length, Bond Angle, FT-IR, UV Visible, HOMO-LUMO of 1,3-diphenyl-3-(phenylamino) propan-1-one by Using Density Functional Theory." World Journal of Advanced Research and Reviews 26, no. 3 (2025): 826–37. https://doi.org/10.30574/wjarr.2025.26.3.2253.

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The quantum chemical calculations of organic compound 1,3-diphenyl-3-(phenylamino) propan-1-one has been performed by density functional theory (DFT) using the B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. The global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The computational studies, via optimization of molecular geometry, stimulated vibrational frequency, UV-Vis absorbance, different partial atomic charges, surface analyses, bond Len

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23

Jin, Jian-Chang, Zhao-Hui Sun, Ming-Yan Yang, Jing Wu, and Xing-Hai Liu. "Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine." Journal of Chemistry 2013 (2013): 1–5. http://dx.doi.org/10.1155/2013/521757.

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The title compound (C18H13ClF3N3O) were synthesized and recrystallized from CH3OH. The compound was characterized byH1NMR, MS, HRMS, and X-ray diffraction. The compound crystallized in the monoclinic space groupP2(1)/nwitha=8.2354(14),b=12.686(2),c=16.633(3) Å,α=90,β=97.951(3),γ=90∘,V=1721.0(5) Å3,Z=4,andR=0.0376for 1933 observed reflections withI>2σ(I).X-ray analysis reveals that intermolecular N–H⋯N interactions exist in the adjacent molecules. Theoretical calculation of the title compound was carried out with HF/6-31G(d,p), B3LYP/6-31G(d,p). The full geometry optimization was carried out

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24

Charles, A., C. Gopi, P. Adwin Jose, and S. Ponsadailakshmi. "DFT, NBO, Fukui Functions and Monte Carlo Studies on Quinoline Derivatives for Corrosion Inhibition Property." Asian Journal of Chemistry 35, no. 8 (2023): 1969–78. http://dx.doi.org/10.14233/ajchem.2023.28076.

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The corrosion inhibiting property of 4-methylquinoline (4MQ) and 4-aminoquinaldine (4A2MQ) by using various quantum mechanical and molecular mechanics parameters such as EHOMO, ELUMO, energy difference (ΔEgap), electrophilicity, nucleophilicity, chemical hardness, chemical softness, adsorption energy on the metal surface, ability of back donation, electron affinity, chemical potential and dipole moment values are studied. Density functional studies were carried out using B3LYP/6-31g++(d,p), B3LYP/6-31g(d,p) and B3LYP/6-31g(d) basis sets. The outputs of the compounds were compared as well as th

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25

Djemil, Rayenne, Ouassila Attoui-Yahia та Djameleddine Khatmi. "DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysis". Canadian Journal of Chemistry 93, № 10 (2015): 1115–21. http://dx.doi.org/10.1139/cjc-2014-0481.

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In this work, we conducted a systematic search of the minimum energy of a dopamine–β-cyclodextrin complex via different ONIOM approaches using both mixed (DFT-HF) and nonmixed (DFT-DFT) combinations. Different density functionals were employed: B3LYP, MPW1PW91, M05-2X, M06-2X, and ωB97X-D. Two different basis sets were used on the dopamine–β-cyclodextrin complex; a lower basis set (3-21G*) is used on β-cyclodextrin and a higher basis set (6-31G(d)) is used on dopamine. To fulfill this task, complexation and deformation energies were determined. The relative performance of these functionals was

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Zhang, Yanli, Jieqiong Li, and Li Wang. "Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes." Journal of the Serbian Chemical Society 81, no. 5 (2016): 521–39. http://dx.doi.org/10.2298/jsc151029031z.

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A DFT(density functional theory)/TDDFT(time-dependent density functional theory) investigation is performed to study the ground-state geometries, electronic structures, and absorption spectra of twelve ruthenium(II) thiosemicarbazone complexes [Ru(CO)(C)(Ln)], where Ln=derivatives of dibasic tetradentate Schiff-base ligand and X=AsPh3/PPh3/Py. The ground-state geometries are optimized at the B3LYP/6-31G(d)-LANL2DZ level, and the spectra are simulated by means of TD-B3LYP/6-31G(d)-LANL2DZ method on the basis of the optimized geometries. The influence of principal and secondary ligands (Ln and X

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27

Brahim, Sefia, Houari Brahim, Stéphane Humbel, and Ali Rahmouni. "Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands." Canadian Journal of Chemistry 98, no. 4 (2020): 194–203. http://dx.doi.org/10.1139/cjc-2019-0168.

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Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P, P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV–vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis sets. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orb

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28

Piotrowski, Piotr, Wojciech Mech, Kamila Zarębska, et al. "Mono- and Di-Pyrene [60]Fullerene and [70]Fullerene Derivatives as Potential Components for Photovoltaic Devices." Molecules 26, no. 6 (2021): 1561. http://dx.doi.org/10.3390/molecules26061561.

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In the present work, we report the successful synthesis and characterization of six (two new) fullerene mono- and di-pyrene derivatives based on C60 and C70 fullerenes. The synthesized compounds were characterized by spectral methods (ESI-MS, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, photoluminescence and photocurrent spectroscopy). The energy of HOMO and LUMO levels and the band gaps were determined from cyclic voltammetry and compared with the theoretical values calculated according to the DFT/B3LYP/6-31G(d) and DFT/PBE/6-311G(d,p) approach for fully optimized molecular structures at the DFT/B3LYP/6-3

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29

Shinde, Rohit S. "Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational." Material Science Research India 18, no. 1 (2021): 86–96. http://dx.doi.org/10.13005/msri/180110.

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Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The synthesis of a CPMPP has been carried out by the reaction of 4-methoxyacetophenone and 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. The structure of a synthesized chalcone is affirmed on the basis of FT-IT, 1H NMR and 13C NMR. The geometry of a CPMPP is optimized by using the density functional theory method at the B3LYP/6-31G(d,p) basis set. The optimized geometrical parameters like bon

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ZHANG, ZHI-HUI, TAO GAO, XIAO-FENG TIAN, and NA HE. "THERMOCHEMICAL PROPERTIES OF THE THIOCARBONYLTHIO COMPOUNDS FROM CONVENTIONAL DENSITY FUNCTIONAL THEORY CALCULATIONS." Journal of Theoretical and Computational Chemistry 09, supp01 (2010): 201–17. http://dx.doi.org/10.1142/s0219633610005542.

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Density functional theory (DFT) calculations employed at two levels, B3LYP/6-31G+(d) and B3P86/6-31G+(d), are reported for the geometry, enthalpy, and free energy of reaction of a number of dithiobenzoate reversible addition fragmentation transfer (RAFT) reagents ( S=C(Ph)S–R , S=C(Z)S–CH2Ph ). Based on these theoretical data, the effectiveness of these RAFT reagents is analyzed. The conclusions, especially obtained at B3LYP/6-31G+(d) level, are in good agreement with the experimental results. Our calculations suggest that the dithiobenzoate ( S=C(Z)S–CH2Ph ), where Z is OC6H5 or N(alkyl)2 , i

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Gleeson, Ronan, Cecilie L. Andersen, Peter Rapta, et al. "A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations." International Journal of Molecular Sciences 24, no. 4 (2023): 3447. http://dx.doi.org/10.3390/ijms24043447.

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A test set of N,N,N’,N’-tetrasubstituted p-phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised “J-style” basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum s

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32

el Guerdaoui, Anouar, Yassine el Kahoui, Malika Bourjila, Rachida Tijar, and Abderrahman el Gridani. "Potential Energy Surface (PES) Scan of Gas-Phase L-Proline." International Letters of Chemistry, Physics and Astronomy 38 (September 2014): 26–34. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.38.26.

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We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of th

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el Guerdaoui, Anouar, Yassine el Kahoui, Malika Bourjila, Rachida Tijar, and Abderrahman el Gridani. "Potential Energy Surface (PES) Scan of Gas-Phase L-Proline." International Letters of Chemistry, Physics and Astronomy 38 (September 3, 2014): 26–34. http://dx.doi.org/10.56431/p-0g53x0.

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We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of th

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34

Șen, İbrahim, Cem Burak Yildiz, and Akın Azizoğlu. "Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles." Analele Universitatii "Ovidius" Constanta - Seria Chimie 23, no. 1 (2012): 121–27. http://dx.doi.org/10.2478/v10310-012-0020-7.

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Abstract The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfa

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35

Natarajan, Balamurugan. "Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid." Macedonian Journal of Chemistry and Chemical Engineering 38, no. 2 (2019): 253. http://dx.doi.org/10.20450/mjcce.2019.1368.

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In this study, the FTIR, FT-Raman and UV-visible Spectra of furosemide molecule, C12H11ClN2O5S (with named, 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid), were recorded experimentally and theoretically. The optimized geometrical structure, harmonic vibration frequencies, and chemical shifts were computed using a hybrid-DFT (B3LYP) method and 6-31G(d,p) as the basis set. The complete assignments of fundamental vibrations were performed on the basis of the experimental results and Total Energy Distribution (TED) of the vibrational modes. The first order hyperpolarizability and re

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Nurkenov, O. A., L. K. Abulyaissova, and G. Sh Zhaksybayeva. "Structural and spectral properties of quinolizidine alkaloids: quantum chemical calculations." Chemical Bulletin of Kazakh National University, no. 3 (September 30, 2019): 28–36. http://dx.doi.org/10.15328/cb1089.

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Structural and spectroscopic properties of quinolizidine alkaloids lupinine and epilupinine stereoisomers were studied theoretically. The influence of the calculation method and structural change in the molecule on the results of geometry and other properties of compounds was considered. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were obtained by means of density functional theory (DFT/B3LYP) calculations with the splitvalence medium-sized 6-31G(d) basis and Dunning’s correlation consistent basis set cc-pVDZ. From the optimized structure of the (+)-lupi

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Khalid, Muhammad, Riaz Hussain, Ajaz Hussain, et al. "Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations." Molecules 24, no. 11 (2019): 2096. http://dx.doi.org/10.3390/molecules24112096.

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Herein, we report the quantum chemical results based on density functional theory for the polarizability (α) and first hyperpolarizability (β) values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM 1–6 have been designed by structural tailoring of the synthesized chromophore 4,4′-(buta-1,3-diyne-1,4-diyl) dianiline (R) and the influence of the D and A moieties on α and β was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (N

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Saif, Muhammad Jawwad, Matloob Ahmad, and Nazeran Idrees. "X-ray crystal and DFT study of a potent anti-HIV-1 agent: 2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N′-[(3-nitrophenyl)methylidene]acetohydrazide." Journal of Theoretical and Computational Chemistry 15, no. 05 (2016): 1650038. http://dx.doi.org/10.1142/s0219633616500383.

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This study presents structural features of an important benzothiazine derivative -[Formula: see text]2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N[Formula: see text]-[(3-nitrophenyl)methylidene]acetohydrazide. Molecular structure is characterized by single crystal XRD and compared with optimized geometry at B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) levels of density functional theory (DFT). Simulated properties (1H-NMR & IR) are in good correlation with experimental results. Electronic properties (coefficients of HOMO and LUMO) are also presented.

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39

Ramlath, K. T. "THEORETICAL AND EXPERIMENTAL FT-IR , OPTIMISED MOLECULAR GEOMETRY, HOMO–LUMO,MULLIKEN CHARGES AND NBO ANALYSIS OF SOME SUBSTITUTED TRIAZOLES." International Journal of Advances in Engineering & Scientific Research 1, no. 2 (2014): 56–79. https://doi.org/10.5281/zenodo.10720144.

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<strong>ABSTRACT</strong>                        <em> Quantum chemical calculations have been widely used to monitor reaction mechanisms, to study inhibition of the corrosion of metals. DFT is considered as a very useful technique to probe as well as to analyze the experimental data. </em> <em>This study proposes a joint experimental and theoretical investigation of FTIR and vibrational characteristics of Triazoles (4-amino- 4H-1, 2, 4-triazole-3, 5-dimethanol(ATD ) and 3-amino-5-methy

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Devi, A. Mathunika, J. Lesy Josephine, P. Ramanathan, P. Punitha, and K. Thanigaimani. "SYNTHESIS, ANTIMICROBIAL ACTIVITY ALONG WITH COMPUTATIONAL STUDIES OF SOME AZO MOIETIES." RASAYAN Journal of Chemistry, Special Issue (2022): 285–91. http://dx.doi.org/10.31788/rjc.2022.1558229.

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Novel azo moieties were synthesized and confirmed by technical characterization. Antimicrobial screening activity was done by the moieties 1and 2 with respective strains. Theoretical calculations like HOMO – LUMO, MEP, and Mulliken populations were done by DFT using B3LYP/6-31G (d,p) basis set.

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Rohit S. Shinde. "Synthesis, Characterization and Theoretical Insights into Molecular Properties of 2-(4-fluorophenyl)-4H-chromen-4-one." Journal of Advanced Chemical Sciences 7, no. 2 (2021): 721–24. http://dx.doi.org/10.30799/jacs.235.21070201.

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Flavone scaffold is one of the most often perceived parts in biologically active organic compounds. In light of this, a flavone; 2-(4-fluorophenyl)-4H-chromen-4-one (FPC) has been synthesized, characterized and studied by using density functional theory (DFT) at B3LYP/6-31G(d,p) basis set. The geometry of the FPC molecules has been optimized by using B3LYP/6-31G(d,p) basis set and in-depth structural analysis on bond lengths and bond angles has been discussed. The HOMO-LUMO analysis and various quantum chemical parameters are computed and discussed for the better understanding of chemical beha

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42

Bagno, Alessandro, Willi Kantlehner, Ralf Kreß, and Giacomo Saielli. "Fries Rearrangement of Aryl Formates Promoted by BCl3. Mechanistic Evidence from 11B NMR Spectra and DFT Calculations." Zeitschrift für Naturforschung B 59, no. 4 (2004): 386–97. http://dx.doi.org/10.1515/znb-2004-0406.

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AbstractThe Fries rearrangement of model aryl formate esters, promoted by boron trichloride, has been investigated by means of NMR spectroscopy (both experimental and computational) and by DFT calculations. Firstly, the 11B NMR chemical shifts of a series of model boron compounds have been predicted by GIAO-B3LYP/6-31G(d,p) calculations, in order to make predictions of the chemical shifts of transient reaction intermediates observable by 11B NMR. Such 11B spectra for the reaction of two esters (phenyl and 3-methyoxyphenyl formates) have been obtained, and are found to follow different patterns

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Lazny, Ryszard, Artur Ratkiewicz, Krzysztof Brzezinski, Aneta Nodzewska, and Katarzyna Sidorowicz. "An Investigation of the Enolization and Isomeric Products Distribution in the Water Promoted Aldol Reaction of Tropinone and Granatanone." Journal of Chemistry 2016 (2016): 1–15. http://dx.doi.org/10.1155/2016/4674901.

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The exo,anti/exo,syn-diastereoselectivity of water promoted direct aldol reactions of tropinone and granatanone (pseudopelletierine) is strongly dependent on the amount of water added and aromatic aldehyde used. DFT methods were applied to calculate the free energies of tropinone and granatanone enols, transition states, and isomeric aldol products. A theoretical model was verified by comparison of results from several DFT methods and functionals with experiments. The 6-31g(d)/CPCM method proved most suited to the problem, although all methods tested predicted similar trends. Explicit inclusio

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44

Sakr, Mahmoud A. S., Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, and Mohammed Hassan. "Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations." Journal of Chemistry 2022 (January 29, 2022): 1–9. http://dx.doi.org/10.1155/2022/1784406.

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Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities. So, it is vital to shed light on these compounds in terms of their optical properties supported by quantum calculations. The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. Additionally, the time-dependent density functional theory (TD-DFT)

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45

El-Hadki, H., F. Hlimi, M. Salah, K. Marakchi, N. Komiha, and O. K. Kabbaj. "Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods." Oriental Journal of Chemistry 34, no. 6 (2018): 2992–97. http://dx.doi.org/10.13005/ojc/340640.

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The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoyl-4H-benzo [1,4]oxazine-2-carboxylate were studied by means of the DFT/B3LYP method coupled by the 6-31g(d) basis and MP2 in connection with 6-31G(d) and 6-31G+(d,p) basis set. The mechanism of this regioselectif reaction has performed by transition state optimization, evaluation of the potential energy surface, calculation of IRC and reactivity indices. Location and verification of minima and transition structures have been realized by using the Berny's algorithm. The process of forma

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Li, Hong Zhi, Lin Li, Zi Yan Zhong, Yi Han, LiHong Hu, and Ying Hua Lu. "An Accurate and Efficient Method to Predict Y-NO Bond Homolysis Bond Dissociation Energies." Mathematical Problems in Engineering 2013 (2013): 1–10. http://dx.doi.org/10.1155/2013/860357.

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The paper suggests a new method that combines the Kennard and Stone algorithm (Kenstone, KS), hierarchical clustering (HC), and ant colony optimization (ACO)-based extreme learning machine (ELM) (KS-HC/ACO-ELM) with the density functional theory (DFT) B3LYP/6-31G(d) method to improve the accuracy of DFT calculations for the Y-NO homolysis bond dissociation energies (BDE). In this method, Kenstone divides the whole data set into two parts, the training set and the test set; HC and ACO are used to perform the cluster analysis on molecular descriptors; correlation analysis is applied for selectin

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Valiev, R. R., D. A. Sunchugashev, R. M. Gadirov, R. T. Nasibullin, and V. N. Cherepanov. "Vibronic spectra of bifluorene and terfluorene." Izvestiya vysshikh uchebnykh zavedenii. Fizika, no. 11 (2021): 90–95. http://dx.doi.org/10.17223/00213411/64/11/90.

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The density functional method (DFT/B3LYP/6-31G(d,p)) was used to calculate the vibrational absorption and emission spectra of bifluorene and terfluorene molecules. Good agreement was obtained between the model and experimental spectra. Vibrational promoting modes that form a vibronic progression in the emission band are determined.

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Park, Jong-Kil, and Sang Joon Choe. "Comparison of different theory models and basis sets for the calculation of FbC-M10Iso-Bn geometry and geometries of chlorin-imide and chlorin-isoimide isomeric pairs." Journal of Porphyrins and Phthalocyanines 17, no. 05 (2013): 376–83. http://dx.doi.org/10.1142/s1088424613500582.

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Various density functional theory (DFT) methods with different basis sets to predict the molecular geometry of FbC-M10Iso-Bn macrocycle, a chlorin-isoimide, are compared in this study. DFT methods, including M06-2X, B3LYP, LSDA, B3PW91, PBEPBE, and BPV86, are examined. Different basis sets, such as 6-31G*, 6-31+G (d, p), 6-311+G (d, p), 6-311++G (d, p), cc-PVDZ, cc-PVTZ, and cc-PVQZ are also considered. The examined hybrid DFT methods are in agreement with the geometry of X-ray crystallography available for comparison. B3LYP/cc-PVDZ level is particularly consistent with available X-ray crystal

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Jabha, Mohamed, Abdellah El Alaoui, Abdellah Jarid, and El Houssine Mabrouk. "Theoretically studying the optoelectronic properties of oligomers based on 2.7-divinyl-cabazole." Ecl�tica Qu�mica Journal 47, no. 1 (2022): 40–54. http://dx.doi.org/10.26850/1678-4618eqj.v47.1.2022.p40-54.

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This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For thi

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Gao, Peng, Yingying Yu, Zhangqin Ni, and Qiwen Teng. "Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs." Open Chemistry 8, no. 3 (2010): 587–93. http://dx.doi.org/10.2478/s11532-010-0018-y.

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AbstractThe equilibrium geometries and electronic structures of a series of SWCNTs doped with a silicon atom were studied by using density function theory (DFT). The most stable doping site of silicon predicted at B3LYP/6-31G(d,p) level was located near the boundary of the SWCNTs. The energy gaps of (3,3) C48, (3,3) C60 and (3,3) C72 were respectively decreased by 0.43, 0.25 and 0.14 eV after doping. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the doped SWCNTs were computed using the INDO/CIS method. The first UV absorption at 973.9 nm of (5,5)-Si(L) (C59Si) com

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