The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Corminbœuf, Clémence; Tran, Fabien; Weber, Jacques

doi:10.1016/j.theochem.2005.07.036

Cited by 29 publications

(17 citation statements)

References 98 publications

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“…6 2015 TOPAL et al tional Theory (DFT) in the computational chemistry are important tools to predict the structural and vibrational properties of the molecules. These calculation methods are extensively used to study some physical and chemical properties of the materials and chemical compounds [17,18]. The solution of the electronic Schrödinger equation is essential to the applications of these methods to chemical problems in the ab initio calculations.…”

Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

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Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N 4 donor sets derived from the condensation of isonitroso-p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13 C and 1 H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

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Section: Spectroscopy Of Atoms and Moleculesmentioning

confidence: 99%

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

et al. 2015

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“…Theoretical studies based on quantum mechanics are used to obtain information on some physical and chemical properties of chemical compounds (15,16). For example, vibration spectroscopy is versatile and an easily available tool to interpret and predict the properties of chemically and biologically active molecules.…”

Section: Hydrazonicmentioning

confidence: 99%

Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes

Kariper

Sayın²,

Karakaş³

2018

Journal of the Turkish Chemical Society Section A: Chemistry

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The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophene methanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3) ligands, a heteroatomic methanesulfonylhydrazone derivative, was optimized by using HF and DFT (B3LYP) method with 6-31G(d,p) basis set. The calculated IR spectra for msh1, msh2 and msh3 were compared with experimental data and the suitability of the calculation methods was discussed. LANL2DZ and GEN basis sets were used for calculations of chromium pentacarbonyl complexes containing msh1, msh2 and msh3 ligands. According to the experimental IR spectra the most appropriate method and basis set was determined. Structural parameters of ligands and complexes were predicted. To investigate the biological activities of ligands and complexes, some activity descriptors were obtained from optimized structures. Molecular electrostatic potential (MEP) maps of the mentioned ligands and complexes were examined and active sites were determined. The molecular docking study of ligands and complexes with Bacillus cereus (PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) were performed.

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“…The ground-state energy can be obtained variationally; the density that minimizes the total energy is the exact ground state density ρ o (r). That is, for a trial electron density ρ t (r); W. Kohn and L. J. Sham [20] developed the Hohenberg-Kohn theorems to calculate the ground-state energy by consider a non-interacting particles system that generate the same density as any given system of interacting particles [21]. Thus, a general Kohn-Sham energy E KS [ρ] formulation of DFT is [22], where, T s [ρ] is the kinetic energy of the non-interacting system, J[ρ] is the classical coulomb repulsion energy, and E xc [ρ] is the exchange-correlation energy.…”

Section: Nd Lemmamentioning

confidence: 99%

THE ELECTRONIC PROPERTIES SIMULATION OF INDIUM NITRIDE (InN) WURTZITE NANOCRYSTAL USING DENSITY FUNCTIONAL THEORY WITH GENERALIZED GRADIENT APPROXIMATION

Kaka¹,

Taha.²

2016

IJAR

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Density functional theory, Large unit cell, InN wurtzite nanocrystal. We have stimulated the electronic properties of wurtzite Indium Nitride by using density functional theory (DFT). The energy gap is size dependent at which E g increase with decreasing the size of InN nanocrystals. Also the lattice constant behaves in the same way as energy gap do. The cohesive energy is also calculated for the InN nanocrystals for 4, 8, 32 and 64 core atoms. Results shows that the cohesive energy values become larger as the size of core atoms increases and we predict that when we go for larger sizes the value of the cohesive energy will tend to be the same value of bulk InN.

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The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Cited by 29 publications

References 98 publications

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Synthesis and structural study on (1E,2E,1′E,2′E)-3,3′-bis[(4-bromophenyl)-3,3′-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes

THE ELECTRONIC PROPERTIES SIMULATION OF INDIUM NITRIDE (InN) WURTZITE NANOCRYSTAL USING DENSITY FUNCTIONAL THEORY WITH GENERALIZED GRADIENT APPROXIMATION

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