Pullman B, Berthod H, Gresh N
C R Acad Hebd Seances Acad Sci D. 1975 Apr 14;280(14):1741-4.
Quantum-mechanical computations performed by the ab initio self-consistent field molecular orbital method have been used for the determination of the principal hydration sites of acetylcholine in its gauche et trans conformations. The hydration destabilizes the gauche form with respect to the trans one by about 2 kcal/mole. Taking into account, however, that the gauche form is 3 kcal/mole intrinsically more stable, this form still remains the most stable one of acetylcholine in solution.
通过从头算自洽场分子轨道方法进行的量子力学计算，已用于确定乙酰胆碱在其 gauche 构象和反式构象中的主要水合位点。相对于反式构象，水合作用使 gauche 构象的稳定性降低约 2 千卡/摩尔。然而，考虑到 gauche 构象本质上更稳定 3 千卡/摩尔，这种构象仍然是溶液中乙酰胆碱最稳定的构象。
