The potential energy surface of [C3B8H11]- at and around the global energy minimum [nido-7,8,10-C3B8H11]-, the local energy minimum [nido-7,8,9-C3B8H11]- as well as the lowest energy path between the two minima has been studied by means of second moment scaled Hückel type calculations. The greater stability of [nido-7,8,10-C3B8H11]- with respect to [nido-7,8,9-C3B8H11]- is shown to be due to the better stabilization of the HOMO and second HOMO by the carbon atoms in the former geometry. A mechanism for the interconversion of the two isomers is proposed.
|Number of pages||5|
|Journal||New Journal of Chemistry|
|Publication status||Published - Dec 1 1996|
ASJC Scopus subject areas
- Materials Chemistry