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《光谱学与光谱分析》
>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
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 underst and the optical properties.
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