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Theoretical study of neutral and cationic complexes involving phenol
Author(s) -
Tran Fabien,
Wesołowski Tomasz A.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20346
Subject(s) - chemistry , cationic polymerization , dissociation (chemistry) , phenol , kinetic energy , density functional theory , interaction energy , computational chemistry , molecule , organic chemistry , physics , quantum mechanics
Geometry and interaction energy in complexes of the Ph–L type (L = Ar, N 2 , CO, H 2 O, NH 3 , CH 4 , CH 3 OH, CH 3 F) 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–NH 3 . 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 π‐bound one. Calculated interaction energies ( D e ) correlate well with the experimental dissociation energies ( D 0 ). © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005