Number of the records: 1
Multicenter Bond Indices as a New Means for the Quantitative Characterization of Homoaromaticity
- 1.
SYSNO ASEP 0028613 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Multicenter Bond Indices as a New Means for the Quantitative Characterization of Homoaromaticity Title Vícecentrické vazebné indexy jako nový prostředek pro kvantitativní charakterizaci homoaromaticity Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Bultinck, P. (BE)
Gallegos, A. (IT)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 109, č. 29 (2005), s. 6606-6609Number of pages 4 s. Language eng - English Country US - United States Keywords aromaticity measures ; homoaromaticity ; bond indices Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA4072403 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2006
Number of the records: 1