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Journal articles on the topic 'Quantum chemistry DFT'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 May 2024

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1

Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutr

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2

van Mourik, Tanja, Michael Bühl, and Marie-Pierre Gaigeot. "Density functional theory across chemistry, physics and biology." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (2014): 20120488. http://dx.doi.org/10.1098/rsta.2012.0488.

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

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3

Dittmer, Anneke. "Predicting band gaps of semiconductors with quantum chemistry." EPJ Web of Conferences 246 (2020): 00006. http://dx.doi.org/10.1051/epjconf/202024600006.

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The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.

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4

López-Tarifa, P., Nicoletta Liguori, Naudin van den Heuvel, Roberta Croce, and Lucas Visscher. "Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations." Physical Chemistry Chemical Physics 19, no. 28 (2017): 18311–20. http://dx.doi.org/10.1039/c7cp03284f.

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5

Fatma Gen, Fatma Gen, and Hanan Bsehen and Fatma Kandemirli Hanan Bsehen and Fatma Kandemirli. "Quantum Chemical Studies of Carbazochrome Molecule." Journal of the chemical society of pakistan 44, no. 2 (2022): 109. http://dx.doi.org/10.52568/000997/jcsp/44.02.2022.

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Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl

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6

Ruiz Preciado, M. A., A. Kassiba, A. Morales-Acevedo, and M. Makowska-Janusik. "Vibrational and electronic peculiarities of NiTiO3 nanostructures inferred from first principle calculations." RSC Advances 5, no. 23 (2015): 17396–404. http://dx.doi.org/10.1039/c4ra16400h.

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Structural, electronic and vibrational properties of nanostructured (NiTiO<sub>3</sub>)<sub>n</sub> clusters were calculated by numerical models based on DFT and semi-empirical quantum chemistry codes.

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7

Alkan, Fahri, and C. Dybowski. "Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method." Physical Chemistry Chemical Physics 17, no. 38 (2015): 25014–26. http://dx.doi.org/10.1039/c5cp03348a.

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Accurate computation of <sup>207</sup>Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

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8

Palos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (2023): 011301. http://dx.doi.org/10.1063/5.0129613.

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Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) intera

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9

Plekhovich, S. D., S. V. Zelentsov, and I. T. Grimova. "Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile." Химия высоких энергий 57, no. 6 (2023): 443–48. http://dx.doi.org/10.31857/s0023119323060141.

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The interaction of 4-fluorostyrene with 4-CN-PhNO2 in the presence of various solvents has been simulated by quantum chemistry methods. The reaction mechanism and activation barriers of its stages are proposed. The software package Gaussian03 was used for calculations. The optimal geometric parameters of the structures under study were obtained by means of the DFT/WB97XD/DGDZVP2 methods, the TDSCF/DFT/WB97XD/DGDZVP2 and TD-SCF/DFT/PBEPBE/6-311g++(3d2f,3p2d) methods were used to calculate excited singlet and triplet states, and the IEFPCM model was employed to account for the solvent effects. T

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10

Atilhan, Mert, Tausif Altamash, and Santiago Aparicio. "Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2." Molecules 24, no. 16 (2019): 2963. http://dx.doi.org/10.3390/molecules24162963.

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A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO2 capture by DES at a molecular level. A total of 11 different DES structures, for which high SO2 affinity and solubility is expected, have been selected in this work. SO2 interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to

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11

Bultinck, Patrick, and Ramon Carbó-Dorca. "Molecular quantum similarity using conceptual DFT descriptors." Journal of Chemical Sciences 117, no. 5 (2005): 425–35. http://dx.doi.org/10.1007/bf02708346.

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12

Zhang, Ming, Zhi Xiong Huang, and Min Xian Shi. "Quantum Chemistry Theoretical Studies on Molecular Structures of Polybutadiene." Advanced Materials Research 87-88 (December 2009): 130–33. http://dx.doi.org/10.4028/www.scientific.net/amr.87-88.130.

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The Density Function Theory (DFT) method are employed to study the geometries of the polybutadiene （C4H6）n（n=3，4，5）on the base of B3LYP/6-311+G in the paper. the polybutadiene have five isomers, including Cis-1，4-polybutadiene, Trans-1, 4-polybutadiene, Isotactic1, 2-polybutadiene, Syndiotactic1，2-polybutadiene, Atactic1, 2-polybutadiene. The molecular structures of each isomer were evaluated on the basis of single point energy with zero point vibration correction. The results show that the energies of polybutadiene varied with increase of molecular weight.

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13

Mikhailov, Oleg V., and Denis V. Chachkov. "Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N20)." International Journal of Molecular Sciences 24, no. 6 (2023): 5172. http://dx.doi.org/10.3390/ijms24065172.

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Using various versions of quantum-chemical calculation, namely four versions of density functional theory (DFT), (DFT B3PW91/TZVP, DFT M06/TZVP, DFT B3PW91/Def2TZVP, and DFT M06/Def2TZVP) and two versions of the MP method (MP2/TZVP and MP3/TZVP), the existence possibility of the carbon-nitrogen-containing compound having an unusual M: nitrogen ratio of 1:20, unknown for these elements at present, was shown. Structural parameters data are presented; it was noted that, as may be expected, CN4 grouping has practically a tetrahedral structure, and the chemical bond lengths formed by nitrogen atoms

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14

Liu, Mingqiang, Deguang Liu, Zheyuan Xu, Haizhu Yu, and Yao Fu. "Mechanism of nickel-catalyzed hydroalkylation of branched 1,3-dienes." JUSTC 53, no. 6 (2023): 0606. http://dx.doi.org/10.52396/justc-2023-0031.

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With the development of algorithms and theoretical chemistry, quantum chemical calculations have been used to explain and predict various chemical experiments. The hydroalkylation of conjugated olefins catalyzed by nickel is an important type of organic chemical reaction, and its mechanism has always been the focus of organic chemists. In this paper, a hydroalkylation reaction developed by the Mazet research group was studied in detail by means of density functional theory (DFT), and a possible mechanism model of the reaction was obtained. In this context, the attractive regioselectivity of th

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15

Wang, Ying. "Theoretical Study on Fluorescence Spectra of Three Coumarin Derivatives." Applied Mechanics and Materials 389 (August 2013): 25–28. http://dx.doi.org/10.4028/www.scientific.net/amm.389.25.

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The fluorescence spectra of three coumarin derivatives are studied. Geometric configurations of the three compounds are optimized by DFT method of quantum chemistry on B3LYP/6-31G. There is no imaginary frequency in vibrational analysis. Their excitation spectra are calculated by TD-DFT method. Furthermore, geometric configurations in excited state of the three compounds are optimized by CIS method. Based on the excited configuration emission spectra are also calculated. All the calculated results are in good agreement with experimental values.

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16

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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17

Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and M. Izzettin Yilmazer and Fatma Kandemirli M Izzettin Yilmazer and Fatma Kandemirli. "Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives." Journal of the chemical society of pakistan 42, no. 5 (2020): 746. http://dx.doi.org/10.52568/000679.

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Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental

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18

Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and M. Izzettin Yilmazer and Fatma Kandemirli M Izzettin Yilmazer and Fatma Kandemirli. "Synthesis and DFT Studies of Pyrimidin-1(2H)-ylaminofumarate Derivatives." Journal of the chemical society of pakistan 42, no. 5 (2020): 746. http://dx.doi.org/10.52568/000679/jcsp/42.05.2020.

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Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental

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19

Ferretti, Alfonso, Laura Canal, Robert A. Sorodoc, Sourab Sinha, and Giuseppe Brancato. "Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory." Molecules 28, no. 9 (2023): 3834. http://dx.doi.org/10.3390/molecules28093834.

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Dispersion-inclusive density functional theory (DFT) methods have unequivocally demonstrated improved performances with respect to standard DFT approximations for modeling large and extended molecular systems at the quantum mechanical level. Yet, in some cases, disagreements with highly accurate reference calculations, such as CCSD(T) and quantum Monte Carlo (MC) calculations, still remain. Furthermore, the application of general-purpose corrections, such as the popular Grimme’s semi-classical models (DFT-D), to different Kohn–Sham exchange–correlation functionals sometimes leads to variable a

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20

Demukhamedova, S. D. "COMPUTER SIMULATION OF THE STRUCTURE OF SOME AZO-DERIVATIVES OF β-DIKETONES BY THE METHODS OF QUANTUM CHEMISTRY". New Materials, Compounds and Applications 8, № 1 (2024): 24–42. http://dx.doi.org/10.62476/nmca8124.

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The electronic and spatial structures of newly synthesized derivatives of β-diketones were studied based on the results of quantum chemical calculations. The properties of β-diketones with substituted phenyldiazonium chloride, namely 8 tautomers aryl derivatives of β-diketones-(E)-3-(2-(1-(dimethylamino)-1,3-dioxobutan-2-ylidene)hydrazinyl)-2-hydroxy-5-nitrobenzene sulfonic acid (H3L1) have been studied using the PM3 semi-empirical quantum chemistry method and the density functional theory (DFT) method with the B3LYP hybrid functional and 6-31+G(d,p) basis set. Energy and electronic characteri

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21

Pfletscher, Michael, Janek Wysoglad, Jochen S. Gutmann, and Michael Giese. "Polymorphism of hydrogen-bonded star mesogens – a combinatorial DFT-D and FT-IR spectroscopy study." RSC Advances 9, no. 15 (2019): 8444–53. http://dx.doi.org/10.1039/c8ra09458f.

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22

Li, Yuanchun, Xiting Zhang, Zhiping Yan, Lili Du, Wenjian Tang та David Lee Phillips. "Photochemical α-Cleavage Reaction of 3’,5’-Dimethoxybenzoin: A Combined Time-Resolved Spectroscopy and Computational Chemistry Study". Molecules 25, № 15 (2020): 3548. http://dx.doi.org/10.3390/molecules25153548.

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Benzoin is one of the most commonly used photoinitiators to induce free radical polymerization. Here, improved benzoin properties could be accomplished by the introduction of two methoxy substituents, leading to the formation of 3’,5’-dimethoxybenzoin (DMB) which has a higher photo-cleavage quantum yield (0.54) than benzoin (0.35). To elucidate the underlying reaction mechanisms of DMB and obtain direct information of the transient species involved, femtosecond transient absorption (fs-TA) and nanosecond transient absorption (ns-TA) spectroscopic experiments in conjunction with density functio

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23

Siddique, Sabir Ali, Muhammad Arshad, Sabiha Naveed, et al. "Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study." RSC Advances 11, no. 44 (2021): 27570–82. http://dx.doi.org/10.1039/d1ra04529f.

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We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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24

Radoń, Mariusz. "Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data." Physical Chemistry Chemical Physics 21, no. 9 (2019): 4854–70. http://dx.doi.org/10.1039/c9cp00105k.

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25

Sha, Haoyan, and Roland Faller. "A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption." Physical Chemistry Chemical Physics 18, no. 29 (2016): 19944–49. http://dx.doi.org/10.1039/c6cp02540d.

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26

Jabiyeva, S. A., N. A. Zeynalov, and D. B. Tagiyev. "THE ROLE OF QUANTUM CHEMICAL CALCULATIONS IN CATALYSIS: A REVIEW." Azerbaijan Chemical Journal, no. 1 (February 22, 2024): 5–28. http://dx.doi.org/10.32737/0005-2531-2024-1-5-28.

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The article talks about the high role of quantum chemical research methods in such a promising direction as the catalytic oxidation of saturated hydrocarbons, especially in the study of transition states of molecules. Theoretical analysis is based on research in catalysis and computational chemistry. Computational chemistry is an effective tool that allows one to calculate the structure and physical properties of catalysts, as well as the structure and energy of the activated complex. In this review, special attention is paid to identifying a sufficiently accurate and, at the same time, less e

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27

Cai, Cheng, Weiqiang Tang, Chongzhi Qiao, et al. "A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution." Physical Chemistry Chemical Physics 21, no. 45 (2019): 24876–83. http://dx.doi.org/10.1039/c9cp03888d.

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Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of S<sub>N</sub>2 reactions in aqueous solution.

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28

Chan, Shun-Chiao, Yu-Lin Cheng, Bor Kae Chang, and Che-Wun Hong. "DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1580–89. http://dx.doi.org/10.1039/d1cp04572e.

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The near-infrared (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with PBE functionals.

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29

Brosi, Felix, Tobias Schlöder, Alexei Schmidt, Helmut Beckers, and Sebastian Riedel. "A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides." Dalton Transactions 45, no. 12 (2016): 5038–44. http://dx.doi.org/10.1039/c5dt04827c.

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30

Ershov, Ivan S., Kirill A. Esikov, Olga M. Nesterova, et al. "3-(5-Phenyl-2H-tetrazol-2-yl)pyridine." Molbank 2023, no. 1 (2023): M1598. http://dx.doi.org/10.3390/m1598.

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3-(5-Phenyl-2H-tetrazol-2-yl)pyridine was synthesized by treating 5-phenyl-1H-tetrazole with pyridin-3-ylboronic acid under Chan–Evans–Lam coupling conditions. The structure and identity were confirmed by 1H, 13C-NMR spectroscopy, IR spectroscopy, UV–Vis spectroscopy, high-resolution mass spectrometry, and TLC. The molecular structure was studied experimentally by sequential X-ray diffraction analysis and theoretically by DFT B3LYP quantum chemistry calculation.

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31

Promkatkaew, Malinee, Pornthip Boonsri, and Supa Hannongbua. "Structural and Spectroscopic Properties of Metal Complexes with Ruhemann’s Purple Compounds Calculated Using Density Functional Theory." Key Engineering Materials 824 (October 2019): 204–11. http://dx.doi.org/10.4028/www.scientific.net/kem.824.204.

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Structural and spectroscopic properties of Ruhemann’s purple (RP) and its transition metal coordination complexes were calculated using theoretical chemistry techniques. The obtained information described RP and its coordination complexes with the transition metal ions [Cr(II), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)]. The procedures involved calculations of what are called density functional theory (DFT) and time-dependent DFT (TD-DFT). These methods optimized what is called, in the codes of theoretical chemistry, the hybrid density B3LYP function employing the 6‐311

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32

Fernández, L. E., and E. L. Varetti. "Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules." Canadian Journal of Chemistry 84, no. 12 (2006): 1626–31. http://dx.doi.org/10.1139/v06-171.

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Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives, CF3SeCN and CF3SeCH3, by means of density functional theory (DFT) techniques. The existing experimental data and assignments for these molecules were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanical force fields for such chemical species. The obtained force constants are compared with results previously published for similar compounds.Key words: trifluoromethyl selenium, force constants, structure, DFT calculation.

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Messaoudi, Boulanouar, Tarik Attar, and Naceur Benhadria. "DFT Study of Some Copper Complexes and Their Detection Limit." Chemistry & Chemical Technology 16, no. 2 (2022): 185–94. http://dx.doi.org/10.23939/chcht16.02.185.

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A theoretical investigation was probed to shed light on the correlation between low detection limit (LOD) in AdSV technique and metal trace complexes stability energy. The study was conducted by means of DFT calculations of copper traces complexation by using three different organic molecules as chelating agents, such as: morin, red pyrogallol and thymolphtalexone. The quantum chemistry calculations were carried out at the B3LYP/6-31G(d) level implemented in Gaussian 09 program package. The results of the electrophilicity index ω indicate that all the studied molecules have a tendency to excha

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Boz, Esra, and Nurcan Ş. Tüzün. "Ag-catalyzed azide alkyne cycloaddition: a DFT approach." Dalton Transactions 45, no. 13 (2016): 5752–64. http://dx.doi.org/10.1039/c5dt04902d.

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In this study, the mechanism of AgAAC reaction has been studied by quantum mechanical calculations to gain insights into this promising reaction and the first successful application of a Ag catalyst alone in AAC.

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Duarte, Hélio A., Thomas Heine, and Gotthard Seifert. "DFT ×TB − a unified quantum-mechanical hybrid method." Theoretical Chemistry Accounts 114, no. 1-3 (2005): 68–75. http://dx.doi.org/10.1007/s00214-005-0645-0.

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36

Wang, Ruibin, Guangjie Xia, Wentao Zhong, et al. "Direct transformation of lignin into fluorescence-switchable graphene quantum dots and their application in ultrasensitive profiling of a physiological oxidant." Green Chemistry 21, no. 12 (2019): 3343–52. http://dx.doi.org/10.1039/c9gc01012b.

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Abdurrahmanoğlu, Şaziye, Mevlüde Canlıca, John Mack, and Tebello Nyokong. "Pyridone substituted phthalocyanines: Photophysico-chemical properties and TD-DFT calculations." Journal of Porphyrins and Phthalocyanines 22, no. 01n03 (2018): 25–31. http://dx.doi.org/10.1142/s1088424617500730.

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4-(6-methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yloxy)phthalonitrile has been used to prepare a novel Zn(II) phthalocyanines with four peripheral pyridone substituents. The compound has been characterized by UV-visible absorption, FT-IR and [Formula: see text]H-NMR spectroscopy, elemental analysis and MALDI-TOF mass spectroscopy. The fluorescence, triplet quantum and singlet oxygen quantum yields have been determined and TD-DFT calculations have been used to identify trends in the electronic structure.

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Yılmaz, Yusuf, John Mack, M. Kasım Şener, Mehmet Sönmez, and Tebello Nyokong. "Synthesis, photophysicochemical properties and TD-DFT calculations of tetrakis(2-benzoyl-4-chlorophenoxy) phthalocyanines." Journal of Porphyrins and Phthalocyanines 18, no. 04 (2014): 326–35. http://dx.doi.org/10.1142/s1088424614500047.

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The synthesis of metal free, magnesium and zinc tetrakis(2-benzoyl-4-chlorophenoxy) phthalocyanine derivatives (2–4) is described along with their characterization by elemental analysis, IR, UV-visible absorption, and 1 H NMR spectroscopy and mass spectrometry. Trends observed in the fluorescence, triplet state, singlet oxygen and photodegradation quantum yields and the triplet state lifetimes are also analyzed. The compounds exhibit high solubility in a wide range of organic solvents and no evidence of aggregation was observed over a wide concentration range. The Zn ( II ) complex (4) was fou

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Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and Esra Yalcin and Fatma Kandemirli Esra Yalcin and Fatma Kandemirli. "Synthesis and DFT Quantum Chemical Calculations of 2-Oxopyrimidin-1(2H)-yl-Urea and Thiorea Derivatives." Journal of the chemical society of pakistan 41, no. 5 (2019): 841. http://dx.doi.org/10.52568/000799/jcsp/41.05.2019.

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A series of the new 2-oxopyrimidin-1(2H)-yl-urea (3a-c) and thiourea (4a-d) derivatives were synthesized by the reaction of arylisocyanates (2a-c) or arylisothiocyanates (2d-g) and the 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1). The structures of the compounds 3a-c and 4a-d were characterized by elemental analysis, FT-IR, 1H and 13C-NMR spectroscopic techniques. In addition to experimental study in order to find molecular properties, quantum-chemical calculations of the synthesized compounds were carried out by using DFT/B3LYP method with basis set of the 6-311G(d,

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Mikhailov, Oleg V., and Denis V. Chachkov. "Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling." International Journal of Molecular Sciences 23, no. 12 (2022): 6560. http://dx.doi.org/10.3390/ijms23126560.

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Using various versions of density functional theory (DFT), DFT M06/TZVP, DFT B3PW91/TZVP, DFT OPBE/TZVP, and, partially, the MP2 method, the possibility of the existence of 3d-element (M) compounds with nitrogen having unusual M: nitrogen ratio 1:12, unknown for these elements at the present, was shown. Structural parameter data were presented. It was shown that all MN4 groupings have tetragonal-pyramidal structure. It was noted that the bond lengths formed by nitrogen atoms and an M atom were equal to each other only in the case of M = Ti, V, Cr and Co, whereas for other Ms, they were slightl

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Kariyottu Kuniyil, Muhammed Jeneesh, and Ramanathan Padmanaban. "Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes." New Journal of Chemistry 43, no. 34 (2019): 13616–29. http://dx.doi.org/10.1039/c9nj02690h.

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Here we investigate the structural, photophysical and nonlinear optical (NLO) properties of phenoxazin-3-one dyes, resazurin (Rz) and resorufin (Rf), by performing quantum chemical calculations using the DFT and TDDFT methods.

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Bouzayani, Nadia, Sylvain Marque, Brahim Djelassi, Yakdhane Kacem, Jérôme Marrot, and Béchir Ben Hassine. "Enantiopure Schiff bases of amino acid phenylhydrazides: impact of the hydrazide function on their structures and properties." New Journal of Chemistry 42, no. 8 (2018): 6389–98. http://dx.doi.org/10.1039/c7nj04597b.

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New chiral Schiff bases have been synthesized and characterized with an important contribution from quantum chemical calculations at the DFT level of theory. They have been evaluated for their physical and biological properties.

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Meenakshi, R. "Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol." RSC Advances 6, no. 26 (2016): 21822–31. http://dx.doi.org/10.1039/c6ra00092d.

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Murat Saracoglu, Murat Saracoglu, Zulbiye Kokbudak Zulbiye Kokbudak, and Zeynep imen and Fatma Kandemirli Zeynep imen and Fatma Kandemirli. "Synthesis and DFT Quantum Chemical Calculations of Novel Pyrazolo[1,5-c]pyrimidin-7(1H)-one Derivatives." Journal of the chemical society of pakistan 41, no. 3 (2019): 479. http://dx.doi.org/10.52568/000746/jcsp/41.03.2019.

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In this study, a convenient procedure for the preparation of pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives is described. The new pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives (2a, b) were synthesized from the cyclocondensation reaction of the compounds 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1a) and 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (1b) with α-chloroacetone. The structures of the compounds (2a, b) were characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. In addition to experimental study in orde

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Aicha, Youssef Ait, Si Mohamed Bouzzine, Touriya Zair, et al. "DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells." Journal of Theoretical and Computational Chemistry 15, no. 03 (2016): 1650023. http://dx.doi.org/10.1142/s0219633616500231.

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A variety of organic donor–acceptor–donor materials based on thienylbenzothiadiazole (BTD[Formula: see text]–5) combined with different [Formula: see text]-conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques

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Smirnova, Anastasiia, Maksim Yablonskiy, Vladimir Petrov, and Artem Mitrofanov. "DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands." Energies 16, no. 1 (2022): 257. http://dx.doi.org/10.3390/en16010257.

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Radiolytic stability is one of the main requirements of the ligands for the reprocessing of spent nuclear fuel. The prediction of radiation stability based only on the 2D molecular structural formula allows us to accelerate and simplify the development of new ligands. Here, we used quantum chemistry to investigate the radiolytic behavior of water-soluble diglycolamides as one of the most popular ligands for spent nuclear fuel reprocessing. The accurate accounting of conformational mobility in the descriptors based on the Frontier Orbital Fukui theory allowed us to obtain a good correlation bet

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Menchi, M., and A. Bosin. "DFT-LDA pseudopotentials in quantum Monte Carlo." International Journal of Quantum Chemistry 61, no. 2 (1997): 295–302. http://dx.doi.org/10.1002/(sici)1097-461x(1997)61:2<295::aid-qua12>3.0.co;2-b.

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Sárosiné Szemes, Dorottya, Tamás Keszthelyi, Mariann Papp, László Varga, and György Vankó. "Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes." Chemical Communications 56, no. 79 (2020): 11831–34. http://dx.doi.org/10.1039/d0cc04467a.

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DFT predicts the ability to tune the energy barrier between the quintet and singlet states of an iron complex, and thus the quintet lifetime, with selected substituents on the ligand; this prediction is confirmed by time-resolved spectroscopy.

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Saputra, Andrian, Karna Wijaya, Ria Armunanto, Lisa Tania, and Iqmal Tahir. "Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches." Indonesian Journal of Chemistry 17, no. 3 (2017): 516. http://dx.doi.org/10.22146/ijc.24311.

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) sol

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Müller, Marvin M., Nanda Perdana, Carsten Rockstuhl, and Christof Holzer. "Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles." Journal of Chemical Physics 156, no. 9 (2022): 094103. http://dx.doi.org/10.1063/5.0078230.

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We investigate molecular plasmonic excitations sustained in hollow spherical gold nanoparticles using time-dependent density functional theory (TD-DFT). Specifically, we consider Au60 spherical, hollow molecules as a toy model for single-shell plasmonic molecules. To quantify the plasmonic character of the excitations obtained from TD-DFT, the energy-based plasmonicity index is generalized to the framework of DFT, validated on simple systems such as the sodium Na20 chain and the silver Ag20 compound, and subsequently successfully applied to more complex molecules. We also compare the quantum m

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