Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (06): 518-522.doi: 10.3866/PKU.WHXB19960608

• ARTICLE • Previous Articles     Next Articles

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


 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