物理化学学报 >> 1996, Vol. 12 >> Issue (06): 518-522.doi: 10.3866/PKU.WHXB19960608

研究论文 上一篇    下一篇

从头计算研究乙酰胆碱构象和分子静电势

王一波,史鸿运   

  1. 贵州大学化学系，贵阳 550025
  • 收稿日期:1995-11-20 修回日期:1996-01-10 发布日期:1996-06-15
  • 通讯作者: 王一波

Ab Initio Study on the Conformation and Molecular Electrostatic Potentials of the Acetylcholine

Wang Yi-Bo,Shi Hong-Yun   

  1. Department of Chemistry,Guizhou University,Guiyang 550025,China
  • Received:1995-11-20 Revised:1996-01-10 Published:1996-06-15
  • Contact: Wang Yi-Bo

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摘要：

在Hartree－Fock和二级Moller－Plesset微扰理论MP2水平，用6－31G对乙酰胆碱进行了从头计算研究，发现了旁式和反式两种稳定构象．经零点振动能校正后，在Hartree－Fock级别旁式较反式稳定0.24kJ•mol-1；而在MP2级别，反式较旁式稳定2.07kJ•mol-1. 谐振动频率在HF／6－31G水平计算. 还给出了两种构象的MP2分子静电势图.

关键词: 乙酰胆碱, 从头计算, MP2, 构象, 分子静电势

Abstract:

 All-electron ab initio calculations of acetylcholine (Ach) ion have been carried out at the Hartree-Fock and the second order Moller-Plesset perturbation theory MP2 levels using 6-31G* basis set. Two stable conformations of gauche and trans forms of Ach have been found. It was found that after zero-point vibrational energy ZPVE corrections, at the Hartree-Fock level the gauche form is 0.24 kJ•mol-1 more stable than the trans, but at MP2 level the trans is 2.07kJ•mol-1 more stable than the gauche. The Harmonic vibrational frequencies have been computed at HF/6-31G* level. The Molecular Electrostatic Potentials, MEP contour maps of two conformations of the Ach based on MP2 wavefunctions are shown in this article.

Key words: Acetylcholine, Ab initio, MP2, Conformation, Molecular electrostatic potential