TY - JOUR
T1 - Structure and stability of fluorine-substituted benzene-argon complexes
T2 - The decisive role of exchange-repulsion and dispersion interactions
AU - Tarakeshwar, P.
AU - Kim, Kwang S.
AU - Kraka, Elfi
AU - Cremer, Dieter
PY - 2001/10/1
Y1 - 2001/10/1
N2 - Three theoretical methods were combined to analyze the complex stability of benzene-argon (BAr), fluorobenzene-argon (FAr), and p-difluorobenzene-argon (DAr) in terms of dispersive, inductive, and exchange repulsion forces. First, by applying the conventional supermolecular (SM) approach various complex properties were determined. Following this, the latter was decomposed into dispersive, inductive, and repulsive contributions employing symmetry adapted perturbation theory (SAPT). Finally, by merging the SM and SAPT results with the electron density analysis of Kraka and Cremer, a unified description of the three complexes was obtained.
AB - Three theoretical methods were combined to analyze the complex stability of benzene-argon (BAr), fluorobenzene-argon (FAr), and p-difluorobenzene-argon (DAr) in terms of dispersive, inductive, and exchange repulsion forces. First, by applying the conventional supermolecular (SM) approach various complex properties were determined. Following this, the latter was decomposed into dispersive, inductive, and repulsive contributions employing symmetry adapted perturbation theory (SAPT). Finally, by merging the SM and SAPT results with the electron density analysis of Kraka and Cremer, a unified description of the three complexes was obtained.
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U2 - 10.1063/1.1400137
DO - 10.1063/1.1400137
M3 - Article
AN - SCOPUS:0035473465
SN - 0021-9606
VL - 115
SP - 6018
EP - 6029
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 13
ER -