高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (3): 436.

• 论文 • 上一篇    下一篇

从头计算法研究沙蚕毒和杀虫环分子的几何构型与电子结构

王一波, 史鸿运   

  1. 贵州大学化学系, 贵阳 550025
  • 收稿日期:1995-03-20 出版日期:1996-03-24 发布日期:1996-03-24
  • 通讯作者: 王一波,男.32岁,教授.
  • 作者简介:王一波,男.32岁,教授.
  • 基金资助:

    国家自然科学基金;贵州省科委基金;教委自然科学基金

Ab Initio Studies on Geometries and Electronic Properties of the Nereistoxin and Evisect

WANG Yi-Bo, SHI Hong-Yun   

  1. Department of Chemistry, Guizhou University, Guiyang 550025
  • Received:1995-03-20 Online:1996-03-24 Published:1996-03-24

PDF (PC)

被引次数

3

摘要： 用Hartree-Fock/6-31G*从头算确定了沙蚕毒和杀虫环分子的几何构型,在全局优化中发现杀虫环分子的椅式和船式两种稳定构象,在二级Moller-plesset微扰理论MP2/6-31*水平下,椅式较船式稳定27.06kJ/mol.用MP2/6-31G*波函数计算电子相关校正的分子静电势,以此为基础讨论生物活性与静电势的关系。发现对此二分子,Mulliken布居分析获得的原子净电荷存在问题,本文用Breneman提出的从静电势导出原子净电荷的CHELPG方法计算了原子净电荷。

关键词: 沙蚕毒, 杀虫环, 从头计算, 几何构型, 分子静电势

Abstract: Ab initio calculations have been carried out at the Hartree-Fock/6-31G*level to determine the geometries of the nereistoxin(C5H11NS2)and evisect(C5H11NS3).Two stable conformations of chair and boat forms of the evisect have been found in the global optimizations.At the second Moller-Plesset perturbation theory,MP2/6-31G* level, the chair form is 27.06 kJ/mol which is more stable than the boat form.The molecular electrostatic potentials obtained from MP2/6-31G* wave-functions.The relationship between biological activity and electrostatic potentials have been discussed.The atomic charges from Mulliken population analysis is faulty in the nereistoxin and evisect.Brenneman's CHELPGmethod was used in the calculations.

Key words: Nereistoxin, Evisect, Ab initio, Geometry, Molecular electrostatic potential

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