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Theoretical Study of Neutral and Cationic Complexes Involving Phenol

Publié dansInternational journal of quantum chemistry, vol. 101, no. 6, p. 854-859
Date de publication2005
Résumé

Geometry and interaction energy in complexes of the Ph-L type (L = Ar, N2, CO, H2O, NH3, CH4, CH3OH, CH3F) involving neutral or cationic phenol were determined using the density functional theory formalism based on the minimization of the total energy bifunctional and gradient-dependent approximations for its exchange-correlation and nonadditive kinetic-energy parts. For the neutral complexes the calculated interaction energies range from 1 kcal/mol for the Ph-Ar complex to about 10 kcal/mol for Ph-NH3. The interactions are stronger if the cationic phenol is involved (up to 25 kcal/mol). It is found, except for neutral Ph-Ar, that the hydrogen-bonded structure is more stable than the -bound one. Calculated interaction energies (De) correlate well with the experimental dissociation energies (D0).

Mots-clés
  • Density functional theory
  • Subsystems
  • Van der Waals complexes
  • Hydrogen-bonded complexes
  • Phenol
Groupe de recherche
Citation (format ISO)
TRAN, Fabien, WESOLOWSKI, Tomasz Adam. Theoretical Study of Neutral and Cationic Complexes Involving Phenol. In: International journal of quantum chemistry, 2005, vol. 101, n° 6, p. 854–859. doi: 10.1002/qua.20346
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Article (Published version)
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Identifiants
ISSN du journal0020-7608
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Création21.09.2009 16:22:42
Première validation21.09.2009 16:22:42
Heure de mise à jour14.03.2023 15:14:12
Changement de statut14.03.2023 15:14:12
Dernière indexation15.01.2024 18:57:50
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