Quantum mechanical and spectroscopic (FT-IR, FT-Raman,¹H,¹³C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

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• 作者：Manju Pandey^a ; S. Muthu^b ; N.M. Nanje Gowda^a ; ^{nanjegowda.nm@christuniversity.in}
• 关键词：DFT ; FTIR ; FT-Raman ; 1H and 13C NMR ; UV-Vis ; Fukui function
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：511-521
• 全文大小：1201 K
• 卷排序：1130

文摘

Spectroscopic analysis was done by experimental and DFT methods. The complete assignments of FT-IR and FT-Raman modes were proposed based on the calculated PED % values. NBO analysis was carried out and thermodynamic properties were predicted. Hyperpolarizability, HOMO, LUMO energies and Fukui functions were calculated.