Which nido:nido-Macropolyhedral Boranes are Most Stable?

A comparison of the relative stabilities computed at RB3LYP/6-311+G(d,p)//RB3LYP/6-31G(d)+ZPE of the neutral nido-single clusters and two vertex-sharing macropolyhedral nido:nido-clusters shows single-cluster nido-boranes with up to 11 vertexes to be energetically more favorable than isomeric macrop...

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Bibliographic Details
Published in:Inorganic chemistry 2006-08, Vol.45 (17), p.6996-7003
Main Authors: KIANI, Farooq Ahmad, HOFMANN, Matthias
Format: Article
Language:English
Online Access:Get full text
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Summary:A comparison of the relative stabilities computed at RB3LYP/6-311+G(d,p)//RB3LYP/6-31G(d)+ZPE of the neutral nido-single clusters and two vertex-sharing macropolyhedral nido:nido-clusters shows single-cluster nido-boranes with up to 11 vertexes to be energetically more favorable than isomeric macropolyhedral boranes. Extra hydrogen atoms at the open face have a significant influence on the relative stabilities of the single cluster nido-boranes vs nido:nido-macropolyhedral boranes. For anionic species, a clear-cut turning point for macropolyhedral preference is shifted to no less than 17 vertexes. Thermodynamically most stable neutral and anionic nido:nido-macropolyhedral boranes usually consist of a nido-10-vertex and a nido-11-vertex unit, respectively. The relative stabilities of isomeric neutral macropolyhedra reflect the patterns exhibited by the sum of thermodynamic stabilities of the individual clusters.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic060591f