2026-04-18T06:07:22Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/113942024-06-18T13:49:35Zcom_2072_452955com_2072_2054col_2072_453073

An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions Poater i Teixidor, Jordi Swart, Marcel Solà i Puig, Miquel Reaccions químiques 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. 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 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 2024-06-18T13:49:35Z 2024-06-18T13:49:35Z 2024-06-18T13:49:35Z info:eu-repo/date/embargoEnd/2026-01-01 info:eu-repo/date/embargoEnd/2026-01-01 2012 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://hdl.handle.net/10256/11394 info:eu-repo/semantics/altIdentifier/issn/1870-249X info:eu-repo/semantics/altIdentifier/eissn/1665-9686 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 Tots els drets reservats info:eu-repo/semantics/embargoedAccess Sociedad Química de México © Journal of the Mexican Chemical Society, 2012, vol. 56, núm. 3, p. 311-315 Articles publicats (D-Q)