Periodane: A wealth of structural possibilities revealed by the kick procedure

摘要

Twenty seven new isomers, considerably lower in energy than the two previously reported structures of the novel molecule periodane, LiBeBCNOF, are found theoretically using a stochastic search methodology at the B3LYP/6-31G(d) level of theory. The global minimum is predicted to lie 122 kcal/mol lower in energy than the previously claimed lowest energy structure. The importance of an automated isomer search method to help find isomers on the potential energy surface of molecules in the gas phase is emphasized. (c) 2007 Wiley Periodicals, Inc.