Is hyper-hardness more chemically relevant than expected?

Christophe Morell 1 André Grand 2 Alejandro Toro-Labbé 3 Henry Chermette 4
1 CHEMOD - CHEmometry et MODélisation moléculaire
ISA - Institut des Sciences Analytiques
2 LAN - Laboratoire Lésions des Acides Nucléiques
SCIB - UMR E3 - Service de Chimie Inorganique et Biologique : DSM/INAC/SCIB
4 CHEMOD - CHEmometry et MODélisation moléculaire
ISA - Institut des Sciences Analytiques
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.
Type de document :
Article dans une revue
Journal of Molecular Modeling, Springer Verlag (Germany), 2013, 19 (7), pp.2893-2900. 〈10.1007/s00894-013-1778-z〉
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https://hal.archives-ouvertes.fr/hal-00850197
Contributeur : Agnès Bussy <>
Soumis le : lundi 5 août 2013 - 16:19:06
Dernière modification le : mercredi 25 juillet 2018 - 16:34:01

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Christophe Morell, André Grand, Alejandro Toro-Labbé, Henry Chermette. Is hyper-hardness more chemically relevant than expected?. Journal of Molecular Modeling, Springer Verlag (Germany), 2013, 19 (7), pp.2893-2900. 〈10.1007/s00894-013-1778-z〉. 〈hal-00850197〉

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