Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*
1. Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
3. Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India
Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid
C. Charanya1, S. Sampathkrishnan2, N. Balamurugan3*
1. Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
3. Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India
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 B3LYP/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 B3LYP/6-311++G(d,p) level.
关键词：DFT; NBO; NPA
Abstract：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 B3LYP/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 B3LYP/6-311++G(d,p) level.
通讯作者:
N. Balamurugan
E-mail: n_rishibalaa@yahoo.co.in
引用本文:
C. Charanya, S. Sampathkrishnan, N. Balamurugan. Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid[J]. 光谱学与光谱分析, 2019, 39(03): 977-981.
C. Charanya, S. Sampathkrishnan, N. Balamurugan. Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39(03): 977-981.
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