An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions

We have computationally explored the fulfillment of the Maximum Hardness Principle in chemical reactions. To this end we have selected a well-defined series of 34 exothermic chemical reactions (the so-called BH76 test) and we have calculated the hardness of reactants, transition state, and products....

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Detalles Bibliográficos
Autores: Poater i Teixidor, Jordi, Swart, Marcel, Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2012
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/11394
Acceso en línea:http://hdl.handle.net/10256/11394
Access Level:acceso embargado
Palabra clave:Reaccions químiques
Chemical reactions
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spelling An Assessment of the Validity of the Maximum Hardness Principle in Chemical ReactionsPoater i Teixidor, JordiSwart, MarcelSolà i Puig, MiquelReaccions químiquesChemical reactionsWe have computationally explored the fulfillment of the Maximum Hardness Principle in chemical reactions. To this end we have selected a well-defined series of 34 exothermic chemical reactions (the so-called BH76 test) and we have calculated the hardness of reactants, transition state, and products. Our results show that for only 18% of the reactions studied the hardness of the reactants is, at the same time, lower than that of the products and greater than that of the transition state, in agreement with the Maximum Hardness Principle. In most reactions we find that either the transition state has a higher hardness than the reactants or the reactants are harder that the products or both, and, therefore our results show that the Maximum Hardness Principle is disobeyed in most chemical reactionsWe thank the following organizations for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project numbers CTQ2011-23156/BQU, CTQ2011-25086/BQU, and Ramon y Cajal contract for JP) and the DIUE of the Generalitat de Catalunya (project numbers 2009SGR637 and 2009SGR528). Support for the research of M. Sola was received through the ICREA Academia 2009 prize for excellence in research funded by the DIUE of the Generalitat de Catalunya. Financial support from MICIN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was providedSociedad Química de MéxicoMinisterio de Ciencia e Innovación (Espanya)Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recercainfoinfo2012info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/11394http://hdl.handle.net/10256/11394© Journal of the Mexican Chemical Society, 2012, vol. 56, núm. 3, p. 311-315Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/issn/1870-249Xinfo:eu-repo/semantics/altIdentifier/eissn/1665-9686info:eu-repo/grantAgreement/MICINN//CTQ2011-23156info:eu-repo/grantAgreement/MICINN//CTQ2011-25086AGAUR/2009-2014/2009 SGR-637AGAUR/2009-2014/2009 SGR-528Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/113942026-05-29T05:05:01Z
dc.title.none.fl_str_mv An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
title An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
spellingShingle An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
Poater i Teixidor, Jordi
Reaccions químiques
Chemical reactions
title_short An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
title_full An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
title_fullStr An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
title_full_unstemmed An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
title_sort An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
dc.creator.none.fl_str_mv Poater i Teixidor, Jordi
Swart, Marcel
Solà i Puig, Miquel
author Poater i Teixidor, Jordi
author_facet Poater i Teixidor, Jordi
Swart, Marcel
Solà i Puig, Miquel
author_role author
author2 Swart, Marcel
Solà i Puig, Miquel
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
dc.subject.none.fl_str_mv Reaccions químiques
Chemical reactions
topic Reaccions químiques
Chemical reactions
description We have computationally explored the fulfillment of the Maximum Hardness Principle in chemical reactions. To this end we have selected a well-defined series of 34 exothermic chemical reactions (the so-called BH76 test) and we have calculated the hardness of reactants, transition state, and products. Our results show that for only 18% of the reactions studied the hardness of the reactants is, at the same time, lower than that of the products and greater than that of the transition state, in agreement with the Maximum Hardness Principle. In most reactions we find that either the transition state has a higher hardness than the reactants or the reactants are harder that the products or both, and, therefore our results show that the Maximum Hardness Principle is disobeyed in most chemical reactions
publishDate 2012
dc.date.none.fl_str_mv 2012
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/11394
http://hdl.handle.net/10256/11394
url http://hdl.handle.net/10256/11394
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1870-249X
info:eu-repo/semantics/altIdentifier/eissn/1665-9686
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Sociedad Química de México
publisher.none.fl_str_mv Sociedad Química de México
dc.source.none.fl_str_mv © Journal of the Mexican Chemical Society, 2012, vol. 56, núm. 3, p. 311-315
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
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