The 9-barbaralyl and related C9H9+ carbocations  A QTAIM-DI-VISAB computational study

• Published in: Canadian journal of chemistry Vol. 88; no. 11; pp. 1195 - 1204
• Main Author: Werstiuk, Nick H
• Format: Journal Article
• Language: English
• Published: 01.11.2010
• Subjects: 9-barbaralyl and related C; analyses par une combinaison de la théorie quantique des atomes dans les molécules; apparentés; calculs selon la théorie de la fonctionnelle de la densité (TFD) et de l'agrégat couplé avec des excitations simple et double (ACSD); carbocations; carbocations 9-barbaralyle et autres carbocations C; couple-clustered method with single and double excitations (CCSD) and density functioanl theory (DFT) calculations; des indices de délocalisation et de la visualisation des proximités des bassins atomiques (TQADM-ID-VISBA); molecular structure; QTAIM-DI-VISAB analyses
• ISSN: 0008-4042; 1480-3291
• DOI: 10.1139/V10-131

QTAIM-DI-VISAB analyses were used to characterize the bonding of the 9-barbaralyl cation, related C 9 H 9 + cations, and rearrangement transition states. These analyses involved obtaining quantum theory of an atom in a molecule (QTAIM) molecular graphs and delocalization indexes (DIs) that were correlated with visualization of the proximities of atomic basins (VISAB). This study provides new insights into the bonding of these species and cements the QTAIM-DI-VISAB analysis as a method of choice for establishing the nature of the bonding in so-called nonclassical carbocations, while obviating the need for dashed-line representations of bonding.