Theoretical study of the trans-N2H2 → cis-N2H2 and F2S2 → FSSF reactions in gas and solution phases

Pratim K. Chattaraj, Patricia Pérez, Jenny Zevallos, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

24 Citas (Scopus)

Resumen

We present a density functional theory (DFT) study of the solvent effects on two intramolecular rearrangements. We have used relative values of energy, electronic chemical potential, chemical hardness and dipole polarizability as global descriptors to analyze the trans-N2H2 → cis-N2H2 and F2S2 → FSSF rearrangements in gas and solution phases. Our results agree well with the maximum hardness principle and the minimum polarizability principle. Both reactions become thermodynamically and kinetically more favorable, in the condensed phase. All the species associated with these reactions become less electrophilic in the presence of a polarizable environment. The lowering in the electrophilicity of the species upon solvation may be partitioned into two contributions. The first one contains the variations in electronic chemical potential for the change of phase; whereas the second one indirectly encompasses the variations in chemical hardness through the changes in the maximum charge transfer to the environment. For both reactions, the electronic chemical potential and chemical hardness variations cooperatively contribute to the loss in the electrophilicity power from the gas to solution phase.

Idioma originalInglés
Páginas (desde-hasta)171-182
Número de páginas12
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen580
N.º1-3
DOI
EstadoPublicada - 29 mar 2002

Áreas temáticas de ASJC Scopus

  • Bioquímica
  • Física de la materia condensada
  • Química física y teórica

Huella

Profundice en los temas de investigación de 'Theoretical study of the trans-N<sub>2</sub>H<sub>2</sub> → cis-N<sub>2</sub>H<sub>2</sub> and F<sub>2</sub>S<sub>2</sub> → FSSF reactions in gas and solution phases'. En conjunto forman una huella única.

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