期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 140, 期 -, 页码 1-14出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.12.064
关键词
FT-IR; FT-Raman; NBO; NLO
类别
资金
- Deanship of Scientific Research at King Saud University [RG-274]
FT-Raman and FT-IR spectra of the title compound 2{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3yl]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. (C) 2014 Elsevier B.V. All rights reserved.
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