Electronic structure investigations and spectroscopic studies on the herbicidal molecule 4-Nitro phenyl-phenylether

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• 作者：Y. Premila Rachelin ; Lakshmi P. Nair ; C. James ; ^{cjamesha@gmail.com}
• 关键词：FTIR ; Raman ; DFT ; NBO ; NCA ; ESP
• 刊名：Journal of Molecular Structure
• 出版年：2013
• 出版时间：27 March, 2013
• 年：2013
• 卷：1036
• 期：Complete
• 页码：56-62
• 全文大小：442 K

文摘

FT-IR and FT-Raman spectra of herbicidal molecule 4-Nitro phenyl phenylether were recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of Normal coordinate analysis (NCA) following the scaled quantum chemical force field (SQMF) methodology. Using natural bond orbital (NBO) analysis, the stability of the molecule and charge delocalization has been analyzed. Electrostatic potential surface has been mapped over the electron density iso surface to get information about the size, shape, charge density distribution and chemical reactivity of the molecule. The low HOMO-LUMO energy gap confirms the occurrence of charge transfers within the molecule.