数字农科院2.0

Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog

文献类型： 外文期刊

作者： Feng Zhen-Gao;Li Chang;Qin Zhao-Hai;Yuan Hui-Zhu

作者机构：

关键词： Density functional theory;Pyrimorph;Crystal structure;Electronic structure

期刊名称： ACTA PHYSICO-CHIMICA SINICA

ISSN： 1000-6818

年卷期： 2010 年 26 卷 6 期

页码：

收录情况： SCI

摘要： Pyrimorph and its phenyl analog were prepared by chemical synthesis and their fungicidal activities were tested against P. infestans and P. capsici. We analyzed the structure of pyrimorph by X. ray diffraction method. Furthermore, the structure of pyrimorph and its phenyl analog were optimized by density functional theory using the 6-31G(2df, 2pd) basis set. Based on the calculated frontier molecular orbitals, Mulliken charges, natural bond orbital (NBO) analysis and surface electrostatic potential, the structure-activity relationships (SARs) of pyrimorph and its phenyl analog were discussed. The results show that when the phenyl ring is replaced by pyridine, hydrogen bond formation with a receptor molecule is favored due to the negative charge center of N in the pyridine ring. In addition, pyridine makes the electron-deficient aryl ring a better electron acceptor for pi-pi stacking. Considering the two above. mentioned factors, pyrimorph was found to bind more easily with the receptor and possessed better activity than its phenyl analog.

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