D. Kuck, C. Matthias
Feb 1, 1992
Citations
0
Influential Citations
41
Citations
Journal
Journal of the American Chemical Society
Abstract
low-energy structure of 1 and 1,3/2-cyclohexanetrio1 generated by a molecular dynamics14 run from 0 to 300 K with 5-fs step sizes, a path length of 105 ps, and the Amber force field,I5 followed by minimizing random structures generated after multiple 4-ps intervals. The four hydrogen bonds indicated between 1 and the guest are those with interheteroatom distances of 2.9 8, or less and hydrogen bonds angles greater than 16Oo.l6 The molecular dynamics suggests that 1,3/2-cyclohexanetriol undergoes a reorganization to break one intramolecular hydrogen bond upon complexation as shown.