DUGiDocsAn Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
dc.contributor.author
dc.date.accessioned
2015-10-28T08:10:03Z
dc.date.available
2015-10-28T08:10:03Z
dc.date.issued
2012
dc.identifier.issn
1870-249X
dc.identifier.uri
dc.description.abstract
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
dc.description.sponsorship
We 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 provided
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Sociedad Química de México
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://www.jmcs.org.mx/PDFS/V56/3/13.-%20Poater.pdf
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© Journal of the Mexican Chemical Society, 2012, vol. 56, núm. 3, p. 311-315
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.idgrec
016476
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1665-9686