Literature DB >> 23475291

Is hyper-hardness more chemically relevant than expected?

Christophe Morell1, André Grand, Alejandro Toro-Labbé, Henry Chermette.   

Abstract

In this work, the third derivative of the energy with respect to the number of electrons, the so-called hyper-hardness, is investigated to assess whether this quantity has a chemical meaning. To achieve this goal a new working expression for hyper-hardness is developed and analyzed. It transpired from this analysis that hyper-hardness, just like hardness, can measure the reactivity or the stability of electron systems. Interestingly, positive values of hyper-hardness point to quite stable species such as noble gases and molecules. On the other hand, radicals almost always display large negative values of hyper-hardness.

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Year:  2013        PMID: 23475291     DOI: 10.1007/s00894-013-1778-z

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  8 in total

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2.  New dual descriptor for chemical reactivity.

Authors:  Christophe Morell; André Grand; Alejandro Toro-Labbé
Journal:  J Phys Chem A       Date:  2005-01-13       Impact factor: 2.781

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4.  Electrophilicity and nucleophilicity index for radicals.

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5.  Variational, V-representable, and variable-occupation-number perturbation theories.

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Journal:  J Chem Phys       Date:  2008-12-28       Impact factor: 3.488

6.  Application of the electron density force to chemical reactivity.

Authors:  Christophe Morell; Paul W Ayers; André Grand; Henry Chermette
Journal:  Phys Chem Chem Phys       Date:  2011-04-18       Impact factor: 3.676

7.  Conceptual DFT: the chemical relevance of higher response functions.

Authors:  P Geerlings; F De Proft
Journal:  Phys Chem Chem Phys       Date:  2008-03-13       Impact factor: 3.676

8.  Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.

Authors:  Pratim K Chattaraj; Paul W Ayers; Junia Melin
Journal:  Phys Chem Chem Phys       Date:  2007-06-25       Impact factor: 3.676

  8 in total
  5 in total

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Journal:  J Mol Model       Date:  2018-09-14       Impact factor: 1.810

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Journal:  J Mol Model       Date:  2018-01-18       Impact factor: 1.810

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  5 in total

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