AB-INITIO STUDY ON THE CONFORMATIONAL BEHAVIOR OF ETHANE-1,1-DIOL ANDETHANE-1,1,2-TRIOL IN SOLUTION

Ab initio optimizations at the HF/6-31G level and single-point calcula tions at the MP2/6-3IG*//6-31G; level were performed on ethane-1,1-di ol and ethane-1,1,2-triol. Their conformational properties are discuss ed in terms of the anomeric effect, gauche effect and internal O-H int eractions, The results showed a parallel behaviour with ethane-1,2-dio l. The solvent effect was taken into account using the SCRF theory wit h a general cavity shape which is defined by the molecular surface. (C ) 1997 by John Wiley & Sons, Ltd.