Spectroscopy and Spectral Analysis, Volume. 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
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.
Get Citation
Copy Citation Text
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
Received: May. 29, 2016
Accepted: --
Published Online: Oct. 16, 2017
The Author Email: Balamurugan N. (n_rishibalaa@yahoo.co.in)