FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine.

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ID: 3002
2015
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Abstract
FT-Raman and FT-IR spectra of the title compound 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine were recorded and investigated. The DFT/B3LYP/6-311++G(d,p) method was used to compute the vibrational wavenumbers. A good coherence between experimental and theoretical wavenumbers shows the preciseness of the assignments. NLO properties like the dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface and contour map have been calculated to get a better cognizance of the properties of the title molecule. Natural bond orbital analysis has been applied to estimate the stability of the molecule arising from charge delocalization. The molecular docking studies concede that title compound may exhibit HIV-1 Protease 1N49 inhibitory activity.
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almutairi2015ftirspectrochimica Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Almutairi, Maha S;Alanazi, Amer M;Al-Abdullah, Ebtehal S;El-Emam, Ali A;Pathak, Shilendra K;Srivastava, Ruchi;Prasad, Onkar;Sinha, Leena;
Journal spectrochimica acta part a, molecular and biomolecular spectroscopy
Year 2015
DOI
10.1016/j.saa.2014.12.064
URL
Keywords Keywords not found

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