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. Charanya; S. Sampathkrishnan; N. Balamurugan

doi:10.3964/j.issn.1000-0593(2017)09-2984-05

Journals >Spectroscopy and Spectral Analysis >Volume 37 >Issue 9 >Page 2984 > Article

Spectroscopy and Spectral Analysis
Vol. 37, Issue 9, 2984 (2017)

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, and N. Balamurugan^3、*

Author Affiliations

¹Research Scholar, Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

²Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India

³Department of Physics, Dhanalakshmi College of Engineering, Tambaram, Chennai, Tamil Nadu, India

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DOI: 10.3964/j.issn.1000-0593(2017)09-2984-05 Cite this Article

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]. Spectroscopy and Spectral Analysis, 2017, 37(9): 2984 Copy Citation Text

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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.

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