A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems

R. Contreras, V. S. Safont, P. Pérez, J. Andrés, V. Moliner, O. Tapia

Resultado de la investigación: Article

11 Citas (Scopus)

Resumen

Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular similarity parameter defined in terms of the activation hardness is used to discuss the Hammond rule, relating the ground and transition state structures found in the potential energy surfaces (PES). The maximum hardness principle (MHP) and a local hard-soft acid and base (HSAB) principles are examined for each process. Solvent effects on the isomerization barrier and DFT reactivity indices are also examined at an ab-initio level.

Idioma originalEnglish
Páginas (desde-hasta)277-288
Número de páginas12
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen426
N.º1-3
DOI
EstadoPublished - 9 mar 1998

Huella dactilar

Hardness
Isomerization
isomerization
Density functional theory
hardness
Gases
vapor phases
density functional theory
Potential energy surfaces
reactivity
Chemical activation
potential energy
activation
acids
Acids
ground state

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

Contreras, R. ; Safont, V. S. ; Pérez, P. ; Andrés, J. ; Moliner, V. ; Tapia, O. / A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems. En: Journal of Molecular Structure: THEOCHEM. 1998 ; Vol. 426, N.º 1-3. pp. 277-288.
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A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems. / Contreras, R.; Safont, V. S.; Pérez, P.; Andrés, J.; Moliner, V.; Tapia, O.

En: Journal of Molecular Structure: THEOCHEM, Vol. 426, N.º 1-3, 09.03.1998, p. 277-288.

Resultado de la investigación: Article

TY - JOUR

T1 - A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems

AU - Contreras, R.

AU - Safont, V. S.

AU - Pérez, P.

AU - Andrés, J.

AU - Moliner, V.

AU - Tapia, O.

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