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Electron Reorganization in Allowed and Forbidden Reactions: Multicenter Bond Indices as a Measure of Aromaticity and/or Anti-aromaticity in Transition States of Pericyclic Electrocyclizations

SYSNO ASEP	0332318
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Electron Reorganization in Allowed and Forbidden Reactions: Multicenter Bond Indices as a Measure of Aromaticity and/or Anti-aromaticity in Transition States of Pericyclic Electrocyclizations
Title	Elektronová reorganizace v dovolených a zakázaných reakcích. Multicentrické vazebné indexy jako míra aromaticity resp. antiaromaticity transitních stavů pericyklických elektrocyklizací
Author(s)	Mandado, M. (ES) Ponec, Robert (UCHP-M)_{RID, ORCID, SAI}
Source Title	Journal of Physical Organic Chemistry. - : Wiley - ISSN 0894-3230 Roč. 22, č. 12 (2009), s. 1225-1232
Number of pages	8 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	pericycli reactions ; aromaticity ; multicenter bond indices
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/09/0118 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40720504 - UCHP-M (2005-2011)
UT WOS	000272727700013
DOI	10.1002/poc.1589
Annotation	The multicenter bond indices, recently proposed as quantitative measures of the cyclic delocalization in aromatic systems, have been applied to characterize the differences in the nature of the electron reorganization in a series of allowed and forbidden electrocyclic reactions of linear neutral polyenes of general formula CnHn+2 and related charged systems of formula CnHn+2(+) and CnHn+2(-) for n ranging from 4 to 7. The proposed methodology, which is based on the monitoring of the variation of the extent of cyclic delocalization along the concerted reaction paths, is shown to be completely consistent with the empirical Evans/Dewar classification anticipating aromatic transition states for allowed and antiaromatic transition states for forbidden electrocyclic reactions.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2010

Number of the records: 1