2-[[(2-氨基苯基)亚胺]苯甲基]-4-氯苯酚晶体结构的量子化学研究

Quantum Chemical Study of 2-[[(2-Aminophenyl)imino]phenylmethyl]-4-Chloro-phenol Crystal Structrue

采用密度泛函理论(DFT)B3LYP方法,运用Gaussian03量子化学程序包,在B3LYP/6-31G*基组水平上对合成的化合物2-[[(2-氨基苯基)亚胺]苯甲基]-4-氯苯酚的晶体结构进行优化,计算了分子稳定构型的总能量、前线分子轨道能量、原子自然电荷布局、自然键轨道(NBO)及稳定化能等。计算结果与通过单晶X-射线衍射法测得的晶体结构的实验结果吻合。此项研究可为异双希夫碱配体及其金属配合物的合成及实际应用提供理论参考。

Quantum chemistry calculation for the crystal structure of the compound 2-[ [ （2-aminophenyl）imino] phenylmethyl]-4-chlorophenol was performed using Gaussian 03 program suit and the density functional theory （DFT） method at B3LYP/6-31G level. The molecular total energies of stable structure, frontier molecular orbital energies, natural atomic charges distribution, natural bond orbital（NBO） analysis and the stabilization energies of the compound were obtained and discussed. The theoretical studies results accorded with experimental results of the crystal structure of the title compound by X-ray diffraction analysis. The research served as a theoretical guide for the preparation and practical application of unsymmetrical Schiff base and its complexes.