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Citation: Wang Yi-Bo, Shi Hong-Yun. Ab Initio Study on the Conformation and Molecular Electrostatic Potentials of the Acetylcholine[J]. Acta Physico-Chimica Sinica, ;1996, 12(06): 518-522. doi: 10.3866/PKU.WHXB19960608 shu

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 Date: 20 November 1995
Available Online: 15 June 1996

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.
- Acetylcholine,
- Ab initio,
- MP2,
- Conformation,
- Molecular electrostatic potential
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