DENSITY-FUNCTIONAL CONFORMATIONAL-ANALYSIS OF 1,2-ETHANEDIOL

Generalized gradient approximation density functional theory calculati ons at BP, B3P, BLYP and B3LYP levels coupled with a series of basis s ets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on the functional and that these methods reproduce co rrectly the consequences of correlation. The neighboring OH group orie nts the other OH group and this results in a preferred orientation.