Molecular orbital analysis of the reaction paths for termolecular reactions

The possibility of a six centered transition state for the termolecular exchange reaction between three diatomic molecules (A(2) + B-2 + C-2 --> AB + BC + CA) is investigated using Extended Huckel Theory. Our present calculations show that a concerted six-centered reaction mechanism is energetica...

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Main Author:	Ibrahim Ali , Noorbatcha
Format:	Article
Language:	English
Published:	National Institute of Science Communication and Information Resources 1999
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/34913/ http://irep.iium.edu.my/34913/ http://irep.iium.edu.my/34913/1/IJC_1999.pdf

id	iium-34913
recordtype	eprints
spelling	iium-349132014-01-29T04:37:00Z http://irep.iium.edu.my/34913/ Molecular orbital analysis of the reaction paths for termolecular reactions Ibrahim Ali , Noorbatcha QD Chemistry The possibility of a six centered transition state for the termolecular exchange reaction between three diatomic molecules (A(2) + B-2 + C-2 --> AB + BC + CA) is investigated using Extended Huckel Theory. Our present calculations show that a concerted six-centered reaction mechanism is energetically more favourable compared to the atomic mechanism for these type of reactions. An analysis of the molecular orbitals of the transition state shows that the six sigma electrons, originating from the each atom, are completely delocalized throughout the cyclic six-membered transition state. This effect is analogous to the delocalization observed in conjugated cyclic systems containing (4n+2) pi electrons. The concept of sigma aromaticity arising from the delocalization of sigma electrons in cyclic transition states can be successfully applied to explain the mechanism of termolecular reactions. National Institute of Science Communication and Information Resources 1999-01-10 Article PeerReviewed application/pdf en http://irep.iium.edu.my/34913/1/IJC_1999.pdf Ibrahim Ali , Noorbatcha (1999) Molecular orbital analysis of the reaction paths for termolecular reactions. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 38 (1). pp. 4-9. ISSN 0975-0975 (O), 0376-4710 (P) http://journalseek.net/cgi-bin/journalseek/journalsearch.cgi?field=issn&query=0376-4710
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Ibrahim Ali , Noorbatcha Molecular orbital analysis of the reaction paths for termolecular reactions
description	The possibility of a six centered transition state for the termolecular exchange reaction between three diatomic molecules (A(2) + B-2 + C-2 --> AB + BC + CA) is investigated using Extended Huckel Theory. Our present calculations show that a concerted six-centered reaction mechanism is energetically more favourable compared to the atomic mechanism for these type of reactions. An analysis of the molecular orbitals of the transition state shows that the six sigma electrons, originating from the each atom, are completely delocalized throughout the cyclic six-membered transition state. This effect is analogous to the delocalization observed in conjugated cyclic systems containing (4n+2) pi electrons. The concept of sigma aromaticity arising from the delocalization of sigma electrons in cyclic transition states can be successfully applied to explain the mechanism of termolecular reactions.
format	Article
author	Ibrahim Ali , Noorbatcha
author_facet	Ibrahim Ali , Noorbatcha
author_sort	Ibrahim Ali , Noorbatcha
title	Molecular orbital analysis of the reaction paths for termolecular reactions
title_short	Molecular orbital analysis of the reaction paths for termolecular reactions
title_full	Molecular orbital analysis of the reaction paths for termolecular reactions
title_fullStr	Molecular orbital analysis of the reaction paths for termolecular reactions
title_full_unstemmed	Molecular orbital analysis of the reaction paths for termolecular reactions
title_sort	molecular orbital analysis of the reaction paths for termolecular reactions
publisher	National Institute of Science Communication and Information Resources
publishDate	1999
url	http://irep.iium.edu.my/34913/ http://irep.iium.edu.my/34913/ http://irep.iium.edu.my/34913/1/IJC_1999.pdf
first_indexed	2023-09-18T20:50:12Z
last_indexed	2023-09-18T20:50:12Z
_version_	1777409943051173888

Molecular orbital analysis of the reaction paths for termolecular reactions

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