Article ID Journal Published Year Pages File Type
5160567 Journal of Molecular Structure 2017 34 Pages PDF
Abstract
The harmonic vibrational frequencies, infrared intensities, Raman activities, bond lengths, bond angles were calculated for 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione molecule by DFT method using 6-311++ G(d, p) basis set. The calculated geometrical parameters and frequencies were in good agreement with experimental values. 1H, 13C NMR, UV-Vis spectral analyses of the title molecule were conducted by experimental and Density Functional Theory (DFT). The HOMO, LUMO energies, Fukui function and NBO analysis were also worked out.252
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Physical Sciences and Engineering Chemistry Organic Chemistry
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