Journal ArticleDOI
Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study
TLDR
In this article, the theoretical and experimental studies were carried out on 7-fluoroisatin, 7-bromoisatin and 1-methylisatin using FT-Raman and FT-IR spectra.About:
This article is published in Journal of Molecular Structure.The article was published on 2015-12-05. It has received 21 citations till now. The article focuses on the topics: HOMO/LUMO & Natural bond orbital.read more
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Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach
Karnica Srivastava,Manishkumar R. Shimpi,Anubha Srivastava,Poonam Tandon,Kirti Sinha,Sitaram P. Velaga +5 more
TL;DR: In this paper, the structural and spectral characteristics of a paracetamol-oxalic acid (PRA-OXA) cocrystal have been carried out using two models (monomer and dimer), with the aim to understand the supramolecular structure and intramolescular interactions within the cocrystals.
Journal ArticleDOI
Promising heterocyclic anchoring groups with superior adsorption stability and improved IPCE for high-efficiency noncarboxyl dye sensitized solar cells: A theoretical study
TL;DR: In this article, a simplified Tamm-Dancoff density functional theory approach (sTDA-DFT) was used to calculate the excitation energy and oscillator strength of the sensitizers after adsorption.
Journal ArticleDOI
Molecular structure, vibrational spectroscopic analysis (IR \& Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
Özlem Mıhçıokur,Talat Özpozan +1 more
TL;DR: In this paper, the solvent effect for Sunitinib in aqueous and DMSO phases has been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM).
Journal ArticleDOI
A novel surfactant 2-amino-6-decanamidohexanoic acid: Flotation performance and adsorption mechanism to diaspore
TL;DR: In this article, a novel surfactant, 2-amino-6decanamidohexanoic acid (AHA-10), was synthesized and used as a collector for flotation separation of diaspore and aluminosilicate minerals.
Journal ArticleDOI
Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach
TL;DR: In this paper, a vibrational spectral analysis of Diphenyl carbonate (DPC) was carried out by using FT-IR and FT-Raman spectroscopic techniques.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Book
Spectrometric identification of organic compounds
TL;DR: In this paper, a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy is presented, along with specific examples of unknowns and their spectra.
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