Multicenter bond indices as a new means for the quantitative characterization of homoaromaticity.
This study reports the use of multicenter bond indices as a new tool for the quantitative characterization of homoaromaticity. The approach was applied to the series bicyclic systems whose homoaromaticity was recently discussed in terms of traditional aromaticity index, namely, NICS. In this study we found that the multicenter bond indices are indeed able to quantify the degree of homoaromaticity of the studied systems as reflected in the classification of these molecules into classes of homoaromatic, non-homoaromatic, and anti-homoaromatic systems suggested on the basis of NICS values.
Ponec
Robert
R
Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, Rozvojova 135, 165 02, Czech Republic. rponec@icpf.cas.cz
Bultinck
Patrick
P
Saliner
Ana Gallegos
AG
D008956:Models, Chemical; D015394:Molecular Structure