Natural Bond Orbital (NBO), Natural Population Analysis (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-1-phenylpropan-1-ol Using DFT Method
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 (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-1-phenylpropan-1-ol Using DFT Method
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 (1S,2R)-2-amino-1-phenylpropan-1-ol (abbreviated as 2APPO) conformers have been studied in the gas phase. Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO 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, Natural Population Analysis (NPA) and Non Linear Optical (NLO) properties have been constructed at B3LYP/6-311++G(d,p) level to understand the optical properties.
关键词:DFT; NBO; NPA; NLO
Abstract:The molecular structure of (1S,2R)-2-amino-1-phenylpropan-1-ol (abbreviated as 2APPO) conformers have been studied in the gas phase. Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO 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, Natural Population Analysis (NPA) and Non Linear Optical (NLO) properties have been constructed at B3LYP/6-311++G(d,p) level to understand the optical properties.
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 (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-1-phenylpropan-1-ol Using DFT Method[J]. 光谱学与光谱分析, 2017, 37(09): 2984-2988.
C. Charanya,S. Sampathkrishnan, N. Balamurugan. Natural Bond Orbital (NBO), Natural Population Analysis (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-1-phenylpropan-1-ol Using DFT Method. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2017, 37(09): 2984-2988.
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