Critical points of the conformational potential energy surface of carbonic acid: H2CO3

Abstract

Abstract The conformational potential energy surface E  E ( T 1 , T 2 ) of H 2 CO 3 , where T 1 is the torsional angle for HO 1 CO 2 and T 2 is the torsional angle for O 1 CO 2 H, revealed that the anti—anti conformation is the global minimum. Additional local minima were also found. The next higher energy conformation was the syn—anti conformation, and a degenerate pair of right handed and left handed helical conformations were the highest on the energy scale. The syn—syn conformation turned out to be a transition structure sandwiched between the two helical conformation.