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Generalized Population Analysis and Molecular Quantum Similarity for Molecular Aromaticity
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SYSNO ASEP 0028789 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title Generalized Population Analysis and Molecular Quantum Similarity for Molecular Aromaticity Title Zobecněná populační analyza a kvantová podobnost pro stadium aromaticity molekul Author(s) Bultinck, P. (BE)
Carbó-Dorca, R. (BE)
Ponec, Robert (UCHP-M) RID, ORCID, SAISource Title Final Program. - Leiden : Brill Academic Publishers, 2005 Pages s. 1-3 Number of pages 3 s. Action ICCMSE 2005 International Conference on Computational Methods in Sciences and Engineering Event date 21.10.2005-26.10.2005 VEvent location Loutraki, Corinth Country GR - Greece Event type WRD Language eng - English Country NL - Netherlands Keywords generalized population analysis ; quantum similarity ; 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 The lecture presents two novel approaches to quantify molecular aromaticity. The first uses Generalized population analysis to define multicenter bond indices. The values of these indices characterize the extent of cyclic delocalized bonding in individual benzenoid rings of polycyclic aromatic hydrocarbons (PAH). The second approach iuses the ideas of molecular quantum similarity and applies them to assess the aromaticity of PAH. Both indices correlate very well and allow fast calculation of quantitative aromaticity measures. 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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