A. Espinosa, M. Gallo, A. Entrena
Jul 1, 1993
Citations
0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The theoretical conformational analysis of thiepane 9 and 1,4-oxathiepane 10 has been carried out by molecular mechanics (Allinger's MM2 force field), studying both chair/twist chair (C/TC) and boat/twist boat (B/TB) families as well as the transitions between the families. Both compounds show a conformational preference for the twist chair conformations. The B/TB family has a smaller number of stationary points than the corresponding one in cycloheptane, the existing boat forms are of minimum energy and twist boat forms have proved to be energetic maxima. Non-bonding interactions between the hydrogen atoms of the rings seem to control the stability of the different conformations in both compounds.