Journal ArticleDOI
DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent
TLDR
In this paper, the molecular structure of the title compound has been investigated using experimental (FT-IR, FT-Raman and NMR) and theoretical (DFT) techniques.About:
This article is published in Journal of Molecular Structure.The article was published on 2019-06-15. It has received 73 citations till now. The article focuses on the topics: Mulliken population analysis & Molecular orbital.read more
Citations
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Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV-Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach.
A. Thamarai,R. Vadamalar,M. Raja,S. Muthu,Badiadka Narayana,P. Ramesh,R. Raj Muhamed,S. Sevvanthi,S. Aayisha +8 more
TL;DR: The most stable conformational structure of title compound has been calculated using HF-6-31G(d,p) basis set and lone pair of donor-acceptor interactions and H bond donor/acceptor surface has been obtained by which a charge transfer mechanism can be explained.
Journal ArticleDOI
Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies
Nazia Siddiqui,Saleem Javed +1 more
TL;DR: The pyridine derivative ampyra (4-aminopyridine) has been quantum chemically investigated by using density functional theory approach (DFT) and vibrational spectroscopy investigation has been done.
Journal ArticleDOI
PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative
TL;DR: To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor.
Journal ArticleDOI
Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies
Aysha Fatima,Aysha Fatima,Juli Bhadoria,Juli Bhadoria,Sanjay K. Srivastava,Indresh Verma,Nazia Siddiqui,Saleem Javed +7 more
TL;DR: In this paper, the authors have examined the titled compound with experimental spectroscopies like NMR (1H NMR and 13C NMR), FT-Raman, FT-IR and UV-Visible.
Journal ArticleDOI
Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis
G. Bharathy,G. Bharathy,G. Bharathy,Johanan Christian Prasana,S. Muthu,Ahmad Irfan,Fazilath Basha Asif,A. Saral,S. Aayisha,R. Niranjana Devi +9 more
TL;DR: In this article, the structural parameter, electron behaviour, wave function, and biological properties of N-[4-(Ethylsulfamoyl)phenyl]acetamide are investigated using the Gaussian 16-W DFT tool.
References
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Journal ArticleDOI
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
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
Book
Infrared and Raman Characteristic Group Frequencies: Tables and Charts
TL;DR: This new edition of this highly successful manual is not only a revised text but has been extended to meet the interpretive needs of Raman users as well as those working in the IR region, creating a uniquely practical, comprehensive and detailed source for spectral interpretation.
Journal ArticleDOI
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.