Natural Bond Orbital(NBO),Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid

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英文篇名：Natural Bond Orbital(NBO),Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid 作者：C.Charanya ; S.Sampathkrishnan ; N.Balamurugan 英文作者：C.Charanya;S.Sampathkrishnan;N.Balamurugan;Research Scholar,Department of Physics,Sri Venkateshwara College of Engineering;Department of Physics,Sri Venkateswara College of Engineering;Department of Physics,Dhanalakshmi College of Engineering; 英文关键词：DFT;;NBO;;NPA 中文刊名：GUAN 英文刊名：Spectroscopy and Spectral Analysis 机构：Research Scholar,Department of Physics,Sri Venkateshwara College of Engineering;Department of Physics,Sri Venkateswara College of Engineering;Department of Physics,Dhanalakshmi College of Engineering; 出版日期：2019-03-15 出版单位：光谱学与光谱分析 年：2019 期：v.39 语种：英文; 页：GUAN201903059 页数：5 CN：03 ISSN：11-2200/O4 分类号：321-325

摘要

The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3 LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3 LYP/6-311++G(d,p) level.
        The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3 LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3 LYP/6-311++G(d,p) level.

引文

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