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Journal articles on the topic 'DFT/B3LYP method'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Manisha, Vijay Dangi, and Brahamdutt Arya. "Theoretical Studies on Reactivity Indices, Electronic, Optical and Thermodynamics Properties of Pentacene-Tetrapyrrole Derivatives using DFT Method." Asian Journal of Chemistry 36, no. 9 (2024): 1988–2000. http://dx.doi.org/10.14233/ajchem.2024.31686.

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A detailed theoretical analysis of the electronic properties, reactivity indices, optical and thermodynamic properties of pentacene-tetrapyrrole (PTP) molecules utilizing the DFT and TD-DFT methods at 6-311(d,p) basis set is conducted. The thermodynamic properties and molecule electrostatic potential were computed using the DFT/B3LYP/6-311(d,p) technique. The electronic properties, reactivity indices and optical properties were determined using the TD-DFT/6-311(d,p) at several functionals: B3LYP, CAM-B3LYP, B3PW91, PBEPBE and WB97XD. The change in electronic properties, reactivity indices, opt

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2

AYTEMIZ, Fevzi, Murat BEYTUR, and Haydar YUKSEK. "Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 103–11. http://dx.doi.org/10.55549/epstem.1222658.

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3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorptio

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3

Adole, Vishnu A., Tejendra R. Rajput, and Bapu S. Jagdale. "Synthesis, Molecular Structure, HOMO-LUMO, Chemical, Spectroscopic (UV-Vis and IR), Thermochemical Study of Ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate: A DFT Exploration." Material Science Research India 18, no. 2 (2021): 179–89. http://dx.doi.org/10.13005/msri/180206.

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The ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate (ACNPPC) was synthesized using an environmentally friendly method and looked into in terms ofstructural, UV-visible, vibrational, and computational analysis. In the gaseous phase, calculations of the density functional theory (DFT) with B3LYP/6-311G(d,p) level were performed. Using Time-dependent density functional theory (TD-DFT) with the B3LYP/6-311G(d,p) basis set method, the HOMO and LUMO energies are calculated. For assessing electrophilic and nucleophilic reactive sites, the molecular electrostatic surface potent

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4

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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5

Fatema, Kaniz. "Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods." Journal of Modeling and Simulation of Materials 7, no. 1 (2025): 1–17. https://doi.org/10.21467/jmsm.7.1.1-17.

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The study aims to build upon previous research by incorporating Density Functional Theory (DFT), specifically using the B3LYP functional, to improve the computational methodology for analyzing chlorobutadiene (TCBD) compounds. DFT is chosen for its ability to account for electron correlation effects beyond the mean-field approximation, a limitation found in earlier approaches such as the Hartree-Fock (HF) method. By incorporating electron correlation, DFT provides a more accurate description of molecular properties, making it highly suitable for analyzing complex molecular structures like thos

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6

Toh, Pek Lan, Montha Meepripruk, and Rosfayanti Rasmidi. "A Computational Study on Structural and Electronic Properties of 1-(4-Chlorophenyl)-2-{[5-(4-Chlorophenyl)-1,2,3-Oxadiazol-2-Yl]Sulfanyl}Ethanone." Applied Mechanics and Materials 892 (June 2019): 1–7. http://dx.doi.org/10.4028/www.scientific.net/amm.892.1.

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In this paper, a first principle Density Functional Theory (DFT) method was conducted to study the geometric and electronic structures of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl) -1,3,4-oxadiazol-2-yl] sulfanyl} ethanone, C16H10Cl2N2O2S. Using B3LYP level of theory with four basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G**, the equilibrium structure of the title molecule was used to determine the total energies, Frontier molecular orbital’s energies, Mulliken atomic charges, and others. The computed findings present that four total energies obtained are close to each other, with the

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7

Avci, Davut, and Semiha Bahceli. "Quantum chemical insight into molecular structure, spectroscopic and nonlinear optical studies on methylene bis(dithiobenzoate)-=SUP=-*-=/SUP=-." Оптика и спектроскопия 129, no. 9 (2021): 1136. http://dx.doi.org/10.21883/os.2021.09.51338.1060-21.

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In this study, the methylene bis(dithiobenzoate) molecule, (C15H12S4), as a bioactive molecule has been subjected to quantum chemical computations using density functional theory (DFT) in order to investigate the molecular geometry, IR, UV-visible and NMR spectral studies. The title molecule has been optimized at the B3LYP, B3PW91 and PBE11PBE levels of DFT and 6-311G(d,p) basis set. Furthermore, the vibrational frequencies, the HOMO-LUMO energy levels, the 1H and 13C NMR chemical shifts (ppm), nonlinear optical properties calculations of the title compound were obtained by B3LYP, B3PW91 and P

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8

Beytur, Murat, and Ihsan Avinca. "Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones: Experiment and DFT Calculations." Heterocyclic Communications 27, no. 1 (2021): 1–16. http://dx.doi.org/10.1515/hc-2020-0118.

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Abstract In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3-p-methoxybenzyl/m-chlorobenzyl/phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-ones. In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-on

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9

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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10

Анатолий Анатольевич, Крылов,, Алексеев, Владимир Георгиевич, and Феофанова, Мариана Александровна. "COMPUTER SIMULATION OF THE STRUCTURE OF THE DIPHENYLCYCLOHEXADIENEDIIMINE MOLECULE." Вестник Тверского государственного университета. Серия: Химия, no. 4(50) (January 18, 2023): 56–61. http://dx.doi.org/10.26456/vtchem2022.4.7.

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Молекулу N,N-дифенилциклогекса-2,5-диен-1,4-диимина можно рассматривать как структурный фрагмент макромолекулы полианилина в окисленном состоянии. Сравнительный расчѐт структуры этой молекулы проведѐн методами молекулярной механики, полуэмпирической квантовой механики и ab initio (HF и DFT). При расчѐте методом DFT использованы функционалы ωB97X-D3, ωB97M-V, ωPBE-D3, M11, M06HF-D3, BLYP-D3, M05-2X-D3, M06-D3, M06-2X-D3, PW6B95-D3, TPSSh, PBE-D3(BJ), B97-D3(BJ), B3LYP-D3, PBE0-D3, TPSS и базис 6-31G**++. Показано, что все методы хорошо воспроизводят значения длин связей и валентных углов. Однак

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11

Diwaker and Abhishek Kumar Gupta. "Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method." International Journal of Spectroscopy 2014 (July 9, 2014): 1–15. http://dx.doi.org/10.1155/2014/841593.

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In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311++G(2d, 2p) level of theory. We have compared our calculated results with the experimentally obtained values and found that both are in close agreement with each other. We have used the gauge-invariant atomic orbital (GIAO) approach to calculate the NMR (13C and 1H) chemical shifts using Gaussian 09 package. TD-DFT (time-dependent DFT) approach has been used to

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12

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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13

Ivanov, Volodymyr, Pavlo Trostianko, Sergiy Kovalenko, et al. "Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?" Kharkov University Bulletin Chemical Series, no. 36 (March 29, 2021): 33–43. http://dx.doi.org/10.26565/2220-637x-2021-36-06.

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In order to develop approaches to predict the spectral properties of organic dyes for solar cells the test calculations of typical π-conjugated systems with various structural fragments, have been performed. Among the structural elements there are benzene, oxazole, oxsadiazole, thiophene and coumarin fragments. Nitro, methoxy, dimethylamino and diethylamino groups are substituents. According to the obtained experimental data, the diethylamino group at position 7 of the coumarin moiety gave the highest bato- and hyperchromic shifts of spectra. Experimental absorption spectra were measured in va

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14

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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15

Bhupendra, Singh Kushwah, Kumar D., kumar Arvind, Alam Aftab, and Ahmad Bhat Rayees. "Experimental, Spectral analysis and TheoreticalStudies of Novel S-methyl--N- (5-bromo-2-hydroxy-3-ethoxyphenylmethylene) dithiocarbazate Schiff base." International Journal of Innovative Science and Research Technology 7, no. 12 (2023): 1331–41. https://doi.org/10.5281/zenodo.7514539.

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Schiff bases or azomethenes are most valuable group of biomolecules, there novel synthesized dithiocabazate derivatives have been found to reveal both remarkable biological activities and other variety of valuable applications. A hard-soft nitrogen-sulphur containing Novel Schiff base derived from 5-bromo,2- hydroxy-3-methoxy benzaldehyde and Smethyldithiocarbazate was prepared by condensation method from their equivalent molar amounts.The structure of prepared compounds was investigated by UV-Vis,FT-IR, 1H-NMR and the thermal stability of the Schiff base was obtained upto 800 0 c in inert nit

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16

Ricardo Gobato, Lauro Figueroa Valverde, Ibtihal kadhim Kareem Dosh, et al. "Infrared spectrum analysis for 17-iodo-androst-16-ene-derived steroid with good potential to treat breast cancer." Journal of Kufa for Chemical Sciences 3, no. 1 (2023): 380–94. http://dx.doi.org/10.36329/jkcm/2023/v3.i1.13679.

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This study applies Density Functional Theory (DFT), using the B3LYP functional, and via ab initio Restrict Hartree-Fock (RHF) methods, to study the infrared spectrum of steroid 17-Iodo-androst-16-ene. The spectrum was obtained via computational methods ab initio RHF and DFT. Optimization of molecular structure via UFF (Universal Force Field), followed by PM3 (Parametric Method 3), with geometric optimization, obtaining the spectrum of other basis sets of steroid 17-Iodo-androst-16-ene. The study this steroid was chosen because it can could act as aromatase enzyme inhibitors and this phenomenon

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17

Чернова, Елена Михайловна, Наталья Петровна Русакова, Евгений Александрович Мирошниченко, and Юрий Димитриевич Орлов. "EFFECT OF FREE VALENCE ON THE ELECTRON DENSITY DISTRIBUTION IN A BENZENE RING." Вестник Тверского государственного университета. Серия: Химия, no. 4(46) (December 27, 2021): 85–89. http://dx.doi.org/10.26456/vtchem2021.4.10.

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Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности бензола и фенил-радикала. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование влияния свободной валентности на структуру бензольного кольца. The electron density of benzene and phenyl-radical were found by DFT B3LYP 6-311++G(3df,3pd) method. Within the framework of the quantum theory of atoms in a molecule (QTAIM), the effect of free valence on the structure of a benzene ring has been studied.

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18

Shakila, G., S. Periandy, and S. Ramalingam. "Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations." Journal of Atomic, Molecular, and Optical Physics 2011 (August 11, 2011): 1–10. http://dx.doi.org/10.1155/2011/512841.

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The FT-Raman and FT-IR spectra for 1-bromo-2-chlorobenzene (1B2CB) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (B3LYP) method by employing 6-31+G (d, p) and 6-311++G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by HF and DFT (B3LYP) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values of some substituted benzene. The experimental geometrical parameters show satisfactory agreement with the

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19

Hieu, Nguyen Huu, Nguyen Ngoc Ha, and Nguyen Thi Thu Ha. "ENHANCING COMBUSTION HEAT CALCULATIONS OF PHOSPHORUS-CONTAINING FLAME RETARDANTS: COMBINING GFN2-XTB EFFICIENCY WITH DFT/B3LYP ACCURACY THROUGH ADJUSTMENT FACTORS." ChemChemTech 68, no. 7 (2025): 65–73. https://doi.org/10.6060/ivkkt.20256807.7184.

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The heat of combustion for phosphorus-containing compounds was investigated using two widely employed computational methods: the self-consistent tight-binding quantum chemical method (GFN2-xTB) and density functional theory (DFT) at the B3LYP/6-311G(d,p) level. Both methods were applied to optimize the molecular structures and calculate the vibrational frequencies of a series of standard samples, including alkanes, aldehydes, alcohols, and arenes, to benchmark their performance. The results indicated that DFT/B3LYP, as expected, provided more accurate predictions of the combustion heat compare

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20

Khristenko, Inna, and Volodymyr Ivanov. "Nile Red solvatochromy. TD-DFT calculations and experimental data." Kharkov University Bulletin Chemical Series, no. 39 (October 5, 2022): 30–37. http://dx.doi.org/10.26565/2220-637x-2022-39-03.

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The problem of theoretical (quantum chemical) description of electronic absorption spectra and, in particular, solvatochromism, for a well-known Nile Red dye has been investigated. In particular, we consider the use of the time-dependent density functional theory TD-DFT. A number of popular functionals have been investigated, including B3LYP, CAM-B3LYP, M06-L, M06-2X, PBE, BMK, and wB97XD. The standard AO basis set with polarization and diffusion functions 6-31+G(d,p) was used. To describe the effects of the media, three common models based on the polarization-continuum approach were considere

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21

Ouafy, Hayat EL, Mouna Aamor, Latifa Amini, et al. "Molecular docking, spectroscopic studies and simulation of the dopamine molecule by the DFT and MP2 methods." Current Chemistry Letters 11, no. 3 (2022): 291–98. http://dx.doi.org/10.5267/j.ccl.2022.3.005.

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The FTIR and Raman spectra of dopamine were also recorded in the spectral region 20 - 4000 cm-1 and 400 - 4000 cm-1 respectively. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the DFT method. The B3LYP / 6-311G (d, p) was used to determine the calculations of the chemical descriptor. The dopamine (DA) molecule can acquire a maximum charge of 0.513 eV from its environment. To understand the molecular interactions of Dopamine, the MEP is a crucial tool. Nonlinear optical descriptors (NLO) and the lengths, bond angle

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22

Feindel, Kirk W., and Roderick E. Wasylishen. "Phosphorus magnetic shielding tensors for transition-metal compounds containing phosphine, phosphido, and phosphinidene ligands: Insights from computational chemistry." Canadian Journal of Chemistry 82, no. 1 (2004): 27–44. http://dx.doi.org/10.1139/v03-176.

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The present study examines the quality of the restricted HartreeFock (RHF) ab initio, B3LYP hybrid density functional theory (DFT), and relativistic zeroth-order regular approximation (ZORA) DFT methods for the calculation of phosphorus chemical shift (CS) tensors in phosphine, phosphido, and phosphinidene transition-metal complexes. A detailed comparison of calculated and experimental 31P CS tensors allows us to identify the characteristic advantages of each computational method. The results from B3LYP and ZORA-DFT calculations indicate that a double-ζ quality basis set reproduces experiment

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23

Rai, Krishna Bahadur, Rishi Ram Ghimire, Chandra Dhakal, Kiran Pudasainee, and Bijay Siwakoti. "Structural Equilibrium Configuration of Benzene and Aniline: A First-Principles Study." Journal of Nepal Chemical Society 44, no. 1 (2024): 1–15. http://dx.doi.org/10.3126/jncs.v44i1.62675.

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The present work describes the equilibrium configuration of aromatic compounds like benzene and aniline molecules using the first principle (ab initio) calculation method implemented by the Gaussian 98 programs. The ground state energy for benzene and aniline molecules obtained using the DFT (B3LYP) calculation is lower than that obtained with the HF+MP2 method which, in turn, is lower than that obtained with the HF calculation. The calculated values of bond length, bond angle, and dihedral angle for these molecules with HF, HF+MP2, and DFT (B3LYP) levels of calculation agree with each other w

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24

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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25

Avcı, Davut, Adil Başoğlu, and Yusuf Atalay. "Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate." Zeitschrift für Naturforschung A 63, no. 10-11 (2008): 712–20. http://dx.doi.org/10.1515/zna-2008-10-1115.

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The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray structure. The optimized geometric bond lengths are described very well by the HF method while bond angles are reproduced more accurately by the DFT methods. Compariso

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26

Bhattarai, Shambhu, Pradeep Mareta, Philip W. Crawford, Jonathan M. Kessler, and Christina M. Ragain. "Improved Computational Prediction of the Electrochemical Reduction Potential of Twenty 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives." Computation 11, no. 1 (2023): 9. http://dx.doi.org/10.3390/computation11010009.

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The ability of density functional theory (DFT) using the functional B3LYP with the cc-pVTZ basis set to accurately predict the electrochemical properties of 20 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives in dimethylformamide (DMF) was investigated and compared to previous predictions from B3LYP/6-31G and B3LYP/lanl2dz. The B3LYP/cc-pVTZ method was an improvement over the B3LYP/6-31G and B3LYP/lanl2dz methods as it was able to predict the first reduction potential of the diazine ring (wave 1) for all of the 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives accurately

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27

Štellerová, Dagmar, and Vladimír Lukeš. "On the thermodynamics of homolytic C—H bond cleavage in linear and branched alkanes: Comparison of DFT and composite G4 and G4(MP2) methods." Acta Chimica Slovaca 18, no. 1 (2025): 1–7. https://doi.org/10.2478/acs-2025-0001.

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Abstract This work provides a systematic theoretical study on gas-phase bond dissociation enthalpies for homolytic C—H bond cleavage in linear and branched alkanes. Quantum chemical calculations were performed using the density functional theory (DFT) and ab initio composite (G4(MP2), G4) methods. In case of DFT calculations, the M06-2X and B3LYP functionals combined with 6-311++G**, aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets were covered. In linear molecules, the best agreement with experiment was observed for B3LYP/aug-cc-pVQZ. In both composite approaches, as the number of C atoms

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Song, Xiumei, Fuling Xue, Zongcai Feng, Yun Wang, Zhaoyang Wang, and Yanli Xi. "A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone." Australian Journal of Chemistry 70, no. 7 (2017): 837. http://dx.doi.org/10.1071/ch16616.

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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by

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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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Larsen, Gustavo. "A performance comparison between the CEP effective core potential/triple-split basis set approach and an all-electron computational method with emphasis on small Ti and V alkoxide complexes." Canadian Journal of Chemistry 78, no. 2 (2000): 206–11. http://dx.doi.org/10.1139/v99-225.

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The structures of 30 neutral and positively charged small clusters were optimized and a number of hypothetical reaction pathways were investigated to compare the performance of the B3LYP/CEP-121G(d) Effective Core Potential/triple-split basis set method (ECP, method 1) and the B3LYP/6-311G(d) approach (method 2) for geometry optimizations. In addition, single point calculations at the B3LYP/CEP-121+G(d,p) (on geometries optimized by method 1) and at the B3LYP/6-311+G(d,p) (on optimized structures from methods 1 and 2) levels were also carried out. The augmented CEP-121G scheme is roughly 1.4 t

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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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Başköse, U., Sevgi Bayarı, Semran Sağlam, and Hacı Özışık. "Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra." Open Chemistry 10, no. 2 (2012): 395–406. http://dx.doi.org/10.2478/s11532-011-0162-z.

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AbstractThe conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate salts on the geomet

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Baggio, Alan R., Daniel F. S. Machado, Valter H. Carvalho-Silva, Leonardo G. Paterno, and Heibbe Cristhian B. de Oliveira. "Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design." Physical Chemistry Chemical Physics 19, no. 17 (2017): 10843–53. http://dx.doi.org/10.1039/c6cp07900h.

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We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines.

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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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35

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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Елена Михайловна, Чернова,, Мирошниченко, Евгений Александрович, Рихмаер, Мария Андреевна, Орлов, Михаил Юрьевич, and Орлов, Юрий Димитриевич. "INVESTIGATION OF THE ELECTRONIC STRUCTURE OF THE NAPHTHALENE MOLECULE AND ITS RADICALS." Вестник Тверского государственного университета. Серия: Химия, no. 3(49) (October 28, 2022): 125–29. http://dx.doi.org/10.26456/vtchem2022.3.15.

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Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности молекулы нафталина свободных радикалов - нафталил-1 и нафталил-2. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование внутреннего строения выбранных соединений. Выявлены особенности строения радикалов, относительно места отрыва водорода. The DFT B3LYP 6-311++G(3df,3pd) method has been used to find the electron density distribution of the naphthalene molecule of its free radicals - naphthalyl-1 and naphthalyl-2. Within the framework of the quantum theory of atoms in a molecule (QTAIM), the int

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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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38

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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39

da, Costa, Sebastião Silva, O. de, et al. "Theoretical study via DFT for prediction of 13C and 1H NMR data of two diterpenoids derived from the root of salvia grandifolia." Journal of the Serbian Chemical Society 84, no. 6 (2019): 591–98. http://dx.doi.org/10.2298/jsc180927081d.

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The DFT method has become a promising alternative in the support of traditional NMR experimental techniques, comparing experimental data with theoretical data, thereby achieving accurate and satisfactory results. In the present study, the experimental data of two diterpenes were compared to the theoretical data obtained by the GIAO method, applying DFT at the B3LYP/cc-pVDZ and B3PW91/DGDZVP levels to verify the degree of correlation, significance and predictability of the models obtained with the purpose of proving which of the computational methods is the most efficient for this class of subs

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Shaikhullina, R. M., G. M. Hrapkovsky, and M. M. Shaikhullina. "N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method." Journal of Physics: Conference Series 1015 (May 2018): 032125. http://dx.doi.org/10.1088/1742-6596/1015/3/032125.

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Bashiz, Roghieh Tarlani, Sara Shahriari, Neda Samiei Soofi, et al. "Basis Sets and Nuclear Magnetic Resonance Shielding Effects for Mixing of MWBN and CNTs." Journal of Computational and Theoretical Nanoscience 13, no. 10 (2016): 6440–45. http://dx.doi.org/10.1166/jctn.2016.5583.

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Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) and HF method for MWCNTs have been carried out to study structural stability. The geometry of the MWCNTs have been optimized at DFT and HF methods within CCPTZ-CCPVZ, EPR-II, EPR-II, 6-31G* and 6-31++G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations of (5, 5)@(10, 10), (3, 3)@(7, 7), (4, 4)@(8, 8) DWCNTs.

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42

Venkatesh, G., M. Govindaraju, P. Vennila, and C. Kamal. "Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations." Journal of Theoretical and Computational Chemistry 15, no. 01 (2016): 1650007. http://dx.doi.org/10.1142/s0219633616500073.

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The FT-IR and FT-Raman analyses of 2-nitro acetophenone (2NAP) have been carried out by density functional theory (DFT) calculations based on B3LYP level with 6-31G*/6-311[Formula: see text]G** basis set. The gauge-independent atomic orbital (GIAO) method has been used to get 1H NMR and [Formula: see text]C NMR chemical shifts. From DFT calculations, various parameters such as atomic charges, HOMO–LUMO energies and Dipole moment have been obtained. The molecular electronic potential (MEP) has also been derived for 2NAP. In order to find the electronic excitation energies, oscillator strength a

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43

Baydere Demir, Cemile. "DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound." Düzce Üniversitesi Bilim ve Teknoloji Dergisi 13, no. 3 (2025): 1072–88. https://doi.org/10.29130/dubited.1552103.

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In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orb

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44

TOY, MEHMET, and HASAN TANAK. "DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRİDYL) AMİNOMETHYLİDENE]-2(1H)-NAPHTALENONE." Journal of Theoretical and Computational Chemistry 11, no. 04 (2012): 745–62. http://dx.doi.org/10.1142/s0219633612500502.

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Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the title compound 1-[N-(2-pyridyl)aminomethylidene}-2(1H)-Naphtalenone. The energetic behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole μ, the polarizability α and the first hyperpolarizability β were comput

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45

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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Чернова, Елена Михайловна, Андрей Анатольевич Репин, Владимир Владимирович Туровцев, and Юрий Димитриевич Орлов. "A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM." Вестник Тверского государственного университета. Серия: Химия, no. 2(40) (June 6, 2020): 46–52. http://dx.doi.org/10.26456/vtchem2020.2.6.

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Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен радикальный центр и отмечена делокализация спиновой плотности по значительному объему радикалов, что можно объяснить в рамках классической теории как суперпозицию структур. The electron density of the homologues of the propargyl radical series were found by DFT B3LYP/6-311++G(3df, 3pd) method. Within the “quantum theory of atoms in a molecules” (QTAIM)

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Jeyavijayan, S., M. Ramuthai, and Palani Murugan. "Quantum Chemical Investigation of 1-Aminohomopiperidine in Treatment of Breast Cancer Based on Molecular Docking Strategy." Asian Journal of Chemistry 34, no. 4 (2022): 879–88. http://dx.doi.org/10.14233/ajchem.2022.23575.

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The density functional theory DFT-B3LYP strategy is promising technique for investigating the molecular structure, wavenumber assignments and several structural properties. The compounds with piperidine ring were valuable substrates in the development of drugs. Therefore, this work was carried out for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequency analyses, molecular stability interactions and charge exchanges of the molecule have been detailed by natural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption have been studie

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Guo, Feng, Hong Zhang, Chao-Yang Zhang, Xin-Lu Cheng, and Hai-Quan Hu. "Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study." Journal of Theoretical and Computational Chemistry 14, no. 02 (2015): 1550013. http://dx.doi.org/10.1142/s0219633615500133.

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To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properti

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Çimen, Efdal, Kenan Gören, Veysel Tahiroğlu, and Ümit Yıldıko. "The Theoretical Calculations by DFT Method and Analysis ADME, Molecular Docking of 1-(1-(4-hydroxybutyl)-6-methyl-4-phenyl-2-thioxohexahydropyrimidin-5-yl)ethan-1-one (pyrimidine-thiones) Compound." Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi 8, no. 3 (2025): 1129–45. https://doi.org/10.47495/okufbed.1562370.

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Using Gaussian 09W software, the theoretically ideal molecular structure of 1-(1-(4-hydroxybutyl)-6-methyl-4-phenyl-2-thioxohexahydropyrimidin-5-yl)ethan-1-one (HMEP) compound was investigated. We investigated the compound's chemical reactivity and molecular structure using Density Functional Theory (DFT). Quantum chemical calculations were performed using DFT(B3LYP/6-311G(d,p) and DFT(B3LYP/LANL2DZ) basis sets and approaches. The reactive sites of the HMEP molecule were determined by creating molecular electrostatic potential (MEPS) maps. In order to investigate molecular charge transfer, HOM

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Sanjaya, Rochmad K., Juliandri Juliandri, Iman Rahayu, Nurul Ismillayli, and Dhony Hermanto. "CHEMICAL DEGRADATION OF NAFION MEMBRANES UNDER PEMFC AS INVESTIGATED BY DFT METHOD." Jurnal Sains Materi Indonesia 21, no. 2 (2020): 49. http://dx.doi.org/10.17146/jsmi.2020.21.2.5582.

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CHEMICAL DEGRADATION OF NAFION MEMBRANES UNDER PEMFC AS INVESTIGATED BY DFT METHOD. An exsitu method has been developed to performance of Nafion's membrane in PEMFC (Proton Electrolyt Membrane Fuel Cells), caused by the chemical degradation of ·OH and ∙H radicals. The change of the chemical structure occurring during the degradation were primarily calculated of the relative energy of reactions by DFT (Density Functional Theory) method approach in the Gaussian software. This study aims to determine whether DFT method with functional B3LYP, PBEPBE, and B3PW91 and base sets 6-311++G can be used i

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