en
Scientific article
Open access
English

Theoretical Study of Neutral and Cationic Complexes Involving Phenol

Published inInternational journal of quantum chemistry, vol. 101, no. 6, p. 854-859
Publication date2005
Abstract

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).

Keywords
  • Density functional theory
  • Subsystems
  • Van der Waals complexes
  • Hydrogen-bonded complexes
  • Phenol
Research group
Citation (ISO format)
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
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal0020-7608
563views
312downloads

Technical informations

Creation09/21/2009 4:22:42 PM
First validation09/21/2009 4:22:42 PM
Update time03/14/2023 3:14:12 PM
Status update03/14/2023 3:14:12 PM
Last indexation01/15/2024 6:57:50 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack