Vibrational (FT-IR, FT-Raman) and UV-Visible spectroscopic studies, HOMO-LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions
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- 作者：Y.B. Shankar Raoa ; M.V.S. Prasadb ; prasad2008mandru@gmail.com" class="auth_mail" title="E-mail the corresponding author ; N. Udaya Srib ; V. Veeraiaha
- 关键词：Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate ; FT-IR ; FT-Raman ; UV&ndash ; Vis ; NBO ; HOMO-LUMO ; MEP
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 March 2016
- 年：2016
- 卷：1108
- 期：Complete
- 页码：567-582
- 全文大小：2021 K
文摘
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The detailed vibrational assignments of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate.
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The vibrational frequencies are calculated using Density functional theory.
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The redistribution of electron density (ED) and E(2) energies had been calculated by NBO.
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The electronic absorption properties were explained and illustrated from the frontier molecular orbitals.
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The NLO and thermodynamic properties of the title molecule is calculated theoretically.