F. Lelj, N. Russo, G. Chidichimo
Feb 1, 1980
Citations
0
Influential Citations
23
Citations
Journal
Chemical Physics Letters
Abstract
Abstract We report a conformational study of 2,2'-bipyrimidine by theoretical ab initio and semi-empirical methods and by proton magnetic resonance of a solution in a thermotropic phase. A careful theoretical analysis of the choice of torsional variable in this kind of study is performed. The experimental results show that the molecule has equilibrium conformations with values of the torsional parameter x of about 41°, which is in fairly good agreement with both ab initio and iterative extended Huckel computations (40°). It is shown that the physical inconsistency of previous results is due to a mathematical artifact.