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Citation: LU Hui-Zhe, FENG Zhen-Gao, LI Chang, YUAN Hui-Zhu, QIN Zhao-Hai. Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1623-1628. doi: 10.3866/PKU.WHXB20100628 shu

Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog

1.
College of Science, China Agricultural University, Beijing 100193, P. R. China; Institute of Plant Protection, Chinese Academy of Agriculture Science, Beijing 100193, P. R. China

Received Date: 30 December 2009
Available Online: 4 May 2010

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 π-πstacking. Considering the two above-mentioned factors, pyrimorph was found to bind more easily with the receptor and possessed better activity than its phenyl analog.
- Density functional theory,
- Pyrimorph,
- Crystal structure,
- Electronic structure
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