Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedad Química de México
2013
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| _version_ | 1876470735998812160 |
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| author | Sudip Pan |
| author_facet | Sudip Pan |
| contents | Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle Sudip Pan Pratim K. Chattaraj Multidisciplinaria (Ciencias Naturales y Exactas) Hard hardness Soft Acid Koopmans’ Theorem Base (HSAB) principle Recently, an assessment regarding the validity of maximum hardness principle has been done taking 34 exothermic chemical reac- tions (Poater, J.; Swart, M.; Solà, M. J. Mex. Chem. Soc. 2012, 56, 311) in which only 46% and 53% of the total reactions have greater hardness for the products and the reactants than those for the reactants and the transition states, respectively. They have also mentioned that a larger set of reactions should be studied to draw a general conclusion regarding the validity of maximum hardness principle. We have noticed that the reactions having fewer number of reactants than that of products and / or very hard atoms like H, N, O, F or very hard molecules like H2, N2, HF, HCN, CH4, etc. appearing in the reactant side, are more likely to disobey maximum hardness principle. In addition, dependence of hardness values on level of theory, basis sets, definitions, formulas, approximations should be kept in mind before criticising the validity of maximum hardness principle. Since these electronic structure principles are qualitative in nature, one should not expect them to be valid in all cases. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47527412005 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.57 |
| format | Artículo científico |
| id | redalyc_47527412005 |
| institution | Redalyc |
| language | en |
| publishDate | 2013 |
| publisher | Sociedad Química de México |
| spellingShingle | Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle Sudip Pan Multidisciplinaria (Ciencias Naturales y Exactas) Hard hardness Soft Acid Koopmans’ Theorem Base (HSAB) principle Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle Sudip Pan Pratim K. Chattaraj Multidisciplinaria (Ciencias Naturales y Exactas) Hard hardness Soft Acid Koopmans’ Theorem Base (HSAB) principle Recently, an assessment regarding the validity of maximum hardness principle has been done taking 34 exothermic chemical reac- tions (Poater, J.; Swart, M.; Solà, M. J. Mex. Chem. Soc. 2012, 56, 311) in which only 46% and 53% of the total reactions have greater hardness for the products and the reactants than those for the reactants and the transition states, respectively. They have also mentioned that a larger set of reactions should be studied to draw a general conclusion regarding the validity of maximum hardness principle. We have noticed that the reactions having fewer number of reactants than that of products and / or very hard atoms like H, N, O, F or very hard molecules like H2, N2, HF, HCN, CH4, etc. appearing in the reactant side, are more likely to disobey maximum hardness principle. In addition, dependence of hardness values on level of theory, basis sets, definitions, formulas, approximations should be kept in mind before criticising the validity of maximum hardness principle. Since these electronic structure principles are qualitative in nature, one should not expect them to be valid in all cases. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47527412005 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.57 |
| title | Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) Hard hardness Soft Acid Koopmans’ Theorem Base (HSAB) principle |
| url | https://www.redalyc.org/articulo.oa?id=47527412005 |