Department of Physics, Aligarh Muslim University, Aligarh 202 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:992-1004. doi: 10.1016/j.saa.2012.07.135. Epub 2012 Aug 8.
The experimental and theoretical studies on the structure, molecular properties and vibrational spectra of L-aspartic acid are presented. The molecular structure, harmonic and anharmonic vibrational frequencies, molecular properties, MEP mapping, NBO analysis and electronic spectra of L-aspartic acid have been reported. Computed geometrical parameters and anharmonic frequencies of fundamental, combination and overtone transitions were found in satisfactory agreement with the experimental data. The UV-Vis spectrum of present molecule has been recorded and the electronic properties such as HOMO and LUMO energies and few low lying excited states were carried out by using time dependent density functional theory (TD-DFT) approach. Natural Bond Orbital (NBO) analysis has been performed for analyzing charge delocalization throughout the molecule. Molecular electrostatic potential map has also been used for quantitative measure of the chemical activities of various sites of the molecule.
本文对 L-天冬氨酸的结构、分子性质和振动光谱进行了实验和理论研究。报道了 L-天冬氨酸的分子结构、简谐和非简谐振动频率、分子性质、静电势能映射、自然键轨道（NBO）分析和电子光谱。计算得到的几何参数和基频、组合频和泛频跃迁的非谐频率与实验数据吻合良好。记录了本分子的紫外-可见光谱，并采用含时密度泛函理论（TD-DFT）方法研究了分子的 HOMO 和 LUMO 能量以及几个低能激发态等电子性质。进行了自然键轨道（NBO）分析，以分析分子内的电荷离域。还使用分子静电势能图对分子各部位的化学活性进行了定量测量。
