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Theoretical Study of Neutral and Cationic Complexes Involving Phenol

Published in International journal of quantum chemistry. 2005, vol. 101, no. 6, p. 854-859
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 theorySubsystemsVan der Waals complexesHydrogen-bonded complexesPhenol
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Research group Groupe Wesolowski
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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 https://archive-ouverte.unige.ch/unige:3281

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Deposited on : 2009-09-21

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