PROPOSED MECHANISM FOR THE ISOMERIZATION OF THE FIRST PARENT TRICARBOLLIDE, [NIDO-7,8,9-C3B8H11](-), TO [NIDO-7,8,10-C3B8H11](-)

Authors
ROUSSEAU R LEE S CANADELL E TEIXIDOR F VINAS C STIBR B
Citation
R. Rousseau et al., PROPOSED MECHANISM FOR THE ISOMERIZATION OF THE FIRST PARENT TRICARBOLLIDE, [NIDO-7,8,9-C3B8H11](-), TO [NIDO-7,8,10-C3B8H11](-), New journal of chemistry, 20(3), 1996, pp. 277-281
Citations number
17
Categorie Soggetti
Chemistry
Journal title
New journal of chemistry → ACNP
ISSN journal
11440546
Volume
20
Issue
3
Year of publication
1996
Pages
277 - 281
Database
ISI
SICI code
1144-0546(1996)20:3<277:PMFTIO>2.0.ZU;2-F
Abstract
The potential energy surface of [C3B8H11](-) at and around the global energy minimum [nido-7,8,10-C3B8H11](-), the local energy minimum [nid o-7,8,9-C3B8H11](-) as well as the lowest energy path between the two minima has been studied by means of second moment scaled Huckel type c alculations. The greater stability of [nido-7,8,10-C3B8H11](-) with re spect to [nido-7,8,9-C3B8H11](-) is shown to be due to the better stab ilization of the HOMO and second HOMO by the carbon atoms in the forme r geometry. A mechanism for the interconversion of the two isomers is proposed.