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Relevant bibliographies by topics / DFT method B3LYP

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Journal articles

Academic literature on the topic 'DFT method B3LYP'

Author: Grafiati

Published: 4 June 2021

Last updated: 14 February 2022

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Journal articles on the topic "DFT method B3LYP"

1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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