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Relevant bibliographies by topics / Density Functional Theory - DFT/B3LYP

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Journal articles

Academic literature on the topic 'Density Functional Theory - DFT/B3LYP'

Author: Grafiati

Published: 4 June 2021

Last updated: 3 February 2022

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Journal articles on the topic "Density Functional Theory - DFT/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 potential (MESP) and contour plot were plotted over the optimized structure. Using computed and experimental vibrational spectra, vibrational assignments were elucidated. To illustrate the charge density in the title compound, Mulliken atomic charges are disclosed. In addition, using vibrational analysis, some thermochemical functions have also been derived. Theoretical simulations have shown the best relationship with experimental results obtained with the B3LYP/6-311G(d,p) level of theory at the DFT and TD-DFT methods.

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2

Pandey, Anoop Kumar, Shamoon Ahmad Siddiqui, Apoorva Dwivedi, Kanwal Raj, and Neeraj Misra. "Density functional theory study on the molecular structure of loganin." Spectroscopy 25, no. 6 (2011): 287–302. http://dx.doi.org/10.1155/2011/361849.

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The computational Quantum Chemistry (QC) has been used for different types of problems, for example: structural biology, surface phenomena and liquid phase. In this paper we have employed the density functional method for the study of molecular structure of loganin. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by B3LYP/6-311G (d, p) method and basis set combinations. It was found that the optimized parameters obtained by the DFT/B3LYP method are very near to the experimental ones. A detailed conformational analysis was carried out. A detailed interpretation of the infrared spectra of loganin is also reported in the present work. The FT-IR spectra of loganin were recorded in solid phase. The thermodynamic calculations related to the title compound were also performed at B3LYP/6-311G (d, p) level of theory.

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3

Shahangi, Fereshte, Alireza Najafi Chermahini, Hossein Farrokhpour, and Abbas Teimouri. "Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study." RSC Advances 5, no. 3 (2015): 2305–17. http://dx.doi.org/10.1039/c4ra08302d.

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The interaction of alkaline earth metal cations including Be<sup>2+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>, Sr<sup>2+</sup> and Ba<sup>2+</sup> with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

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4

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, frontier molecular orbitals and molecular electrostatic potential were carried out by using density functional theory (DFT/B3LYP) 6-31G (d, p) basis set. The calculated Homo and Lumo energies show that charge transfer occur in the molecule.

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5

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

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Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P, P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV–vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis sets. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orbitals (FMOs) allowed a detailed assignment and a clear analysis of the electronic transitions. The TD-DFT calculations reproduce the main spectroscopic properties observed and substituent effects. The results reveal that all absorption spectra are characterized by mixed character mainly dominated by metal to ligand and ligand to ligand charge transfers (MLCT and LLCT). We unveil how the substituent variations affect the DSSCs features of the complexes.

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6

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

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Density functional theory (DFT) calculations employed at two levels, B3LYP/6-31G+(d) and B3P86/6-31G+(d), are reported for the geometry, enthalpy, and free energy of reaction of a number of dithiobenzoate reversible addition fragmentation transfer (RAFT) reagents ( S=C(Ph)S–R , S=C(Z)S–CH2Ph ). Based on these theoretical data, the effectiveness of these RAFT reagents is analyzed. The conclusions, especially obtained at B3LYP/6-31G+(d) level, are in good agreement with the experimental results. Our calculations suggest that the dithiobenzoate ( S=C(Z)S–CH2Ph ), where Z is OC6H5 or N(alkyl)2 , is a poor RAFT reagent. Contrarily, the compound S=C(Ph)S–R , where R is C(Me)2Ph or C(Me)2CN , is a highly efficient RAFT reagent. Our results reveal the utility of the theoretical calculations of physical magnitudes for the rationalization of judging the effectiveness of RAFT reagents and demonstrated that DFT is a good method to calculate these data. In addition, our results on the enthalpies and Gibbs free energies of formation for the R radicals are calculated with the same method. These data are important for the design of logical and economical chemical process. Finally, the B3LYP hybrid functional is employed to predict the values of thermodynamic magnitudes for several new ithiobenzoates. Those results need to be verified by future experimental measurements or theoretical calculations.

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7

Turan, Haydar Taylan, Oğuzhan Kucur, Birce Kahraman, Seyhan Salman, and Viktorya Aviyente. "Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study." Physical Chemistry Chemical Physics 20, no. 5 (2018): 3581–91. http://dx.doi.org/10.1039/c7cp08176f.

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80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

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8

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 angles) and vibrational assignments have been obtained.

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9

Nachtigallová, Dana, Markéta Davidová, and Petr Nachtigall. "Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites." Collection of Czechoslovak Chemical Communications 63, no. 8 (1998): 1202–12. http://dx.doi.org/10.1135/cccc19981202.

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The reliability of various DFT functionals for description of Cu sites and their interaction with NO in zeolites is tested. The dissociation energies of Cun+H2O and Cun+NO systems calculated with various DFT functionals are compared with those obtained at the MP2 and CCSD(T) levels of theory. It is concluded that hybrid density functional (B3LYP) gives reliable description of studied systems, while LDA seriously overestimates dissociation energies.

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10

A. Kadir, Laode. "Struktur dan Vibrasi Carbamida: Eksperimen dan Kajian Teoritik Density functional theory (DFT)." SAINTIFIK 6, no. 2 (2020): 116–20. http://dx.doi.org/10.31605/saintifik.v6i2.266.

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Pada penelitian analisis spektrum vibrasi dilakukan menggunakan spektroskopi infra merah pada rentang 500-4000 cm-1 untuk molekul karbamida. Struktur molekul, frekuensi vibrasi dasar dan intensitas dan intensitas pita vibrasi diinterpretasikan dengan bantuan optimasi struktur dan perhitungan medan gaya koordinat normal berdasarkan metode density functional theory (DFT). Penugasan getaran yang lengkap dari bilangan gelombang dibuat pada dasar distribusi energi potensial. Hasil B3LYP/6-31G skala memperlihatkan kesesuaian dengan nilai ekperimen.

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