Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 May 5;125:160-74. doi: 10.1016/j.saa.2014.01.070. Epub 2014 Feb 3.
Optimised geometrical structural parameters, harmonic vibrational frequencies, natural bonding orbital analysis and frontier molecular orbitals are determined by B3LYP and B3PW91 methods. The exact geometry of 5-chloro-1-methyl-4-nitroimidazole is determined through conformational analysis. The experimentally observed infrared and Raman bands have been assigned and analysed. The (13)C and (1)H NMR chemical shifts of the compound are investigated. The total electron density and molecular electrostatic potentials are determined. The electrostatic potential (electron+nuclei) distribution, molecular shape, size and dipole moments of the molecule have been displayed. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured. The possible electronic transitions of the molecule are studied by TD-DFT method along with the UV-Visible spectrum. The structure-activity relationship of the compound is also investigated by conceptual DFT methods.
通过 B3LYP 和 B3PW91 方法确定了优化的几何结构参数、简谐振动频率、自然键轨道分析和前沿分子轨道。通过构象分析确定了 5-氯-1-甲基-4-硝基咪唑的精确几何形状。实验观察到的红外和拉曼带已被分配和分析。研究了化合物的 (13)C 和 (1)H NMR 化学位移。测定了总电子密度和分子静电势。显示了静电势（电子+核）分布、分子形状、大小和偶极矩。测量了前沿分子轨道的能量和 LUMO-HOMO 能隙。通过 TD-DFT 方法研究了分子的可能电子跃迁以及紫外-可见光谱。还通过概念 DFT 方法研究了化合物的结构-活性关系。
