Electronic Structures of Dinitrogen Tetroxide and Diboron Tetrafluoride and an Analysis of Their Conformational Stabilities.

摘要

The electronic wave functions of N2O4 and B2F4 were determined in moderately sized ab initio computations. The rotational barriers of both molecules were calculated and analyzed in terms of lone-pair interactions between nonadjacent oxygen or fluorine atoms, along with lone-pair donation into the central sigma bond. Previously suggested alternative electronic configurations, where the NO2 units are bonded only by pi interactions, were considered for the ground state of N2O4 but were found to be dissociative and thus of little importance. (Author)