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Multicenter Bond Indices as a New Measure of Aromaticity in Polycyclic Aromatic Hydrocarbons
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SYSNO ASEP 0028611 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Multicenter Bond Indices as a New Measure of Aromaticity in Polycyclic Aromatic Hydrocarbons Title Vícecentrické vazebné indexy jako nový nástroj pro charakterizaci aromaticity polycycklických aromatických uhlovodíků Author(s) Bultinck, P. (BE)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Van Damme, S. (BE)Source Title Journal of Physical Organic Chemistry. - : Wiley - ISSN 0894-3230
Roč. 18, č. 8 (2005), s. 706-718Number of pages 13 s. Language eng - English Country GB - United Kingdom Keywords multicenter bond indices ; polycyclic aromatic hydrocarbons ; aromaticity 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 paper reports the application of the recently proposed formalism known as generalized population analysis (GPA) as a new means for the quantitative characterization of the aromaticity of various benzenoid rings in polycyclic aromatic hydrocarbons (PAHs). The quantity which we propose as a new measure of aromaticity is the so-called six-center bond index. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2006
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