Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India; Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:499-511. doi: 10.1016/j.saa.2013.11.025. Epub 2013 Nov 14.
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole have been investigated experimentally and theoretically using Gaussian09 software package. The energy and oscillator strength calculated by time dependent density functional theory results almost compliments with experimental findings. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. Fist hyperpolarizability is calculated in order to find its role in non-linear optics.
使用 Gaussian09 软件包，通过实验和理论研究优化了 5-氯-2-((4-氯苯氧基)甲基)苯并咪唑的分子结构和振动频率，以及相应的振动分配。通过时间相关密度泛函理论计算得出的能量和振子强度几乎与实验结果相符。进行了包含度量原子轨道的 (1)H NMR 化学位移计算，并与实验数据进行了比较。通过 HOMO 和 LUMO 分析，确定了分子内部的电荷转移。通过 NBO 分析，分析了超共轭相互作用和电荷离域导致分子稳定性的原因。采用 DFT 方法进行了分子静电势计算，并报告了红外强度和拉曼活性。计算了 Mulliken 净电荷，并与原子自然电荷进行了比较。为了研究其在非线性光学中的作用，计算了第一超极化率。
