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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 10
BKCSDE 35(10)
October 20, 2014 

Stability and Interconversion of Acetylcholine Conformers
Jae Shin Lee*, Young Choon Park
Acetylcholine conformers, Stability, Interconversion
The gas phase structures, energetics, and interconversion pathways of five lowest energy conformers of acetylcholine were examined employing the B3LYP, MP2, and CCSD(T) methods in conjunction with diverse basis sets including the correlation consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets. It is found that use of adequate basis set containing proper polarization and diffuse functions capable of describing the floppy potential energy surface of acetylcholine is important in correctly predicting the relative stability of these conformers. The interconversion pathways and barrier heights between these conformers were elucidated by examining the potential energy surface for torsional motion, which also manifested the presence of chiral conformations of acetylcholine corresponding to the original conformations. On the basis of high level electronic energy calculations and thermal contribution analysis, four lowest energy conformers appear to be populated in the energy range of less than 1 kcal/mol at room temperature.
2911 - 2916
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