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Theoretical study on the adsorption of aromatic compounds on platinum clusters
Author(s) -
De Souza P. R. N.,
Aranda D. A. G.,
De M. Carneiro J. W.,
Da S. B. De Oliveira C.,
Antunes O. A. C.,
Passos F. B.
Publication year - 2003
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.10520
Subject(s) - chemistry , benzene , quinoline , cinchonidine , pyridine , pseudopotential , naphthalene , crystallography , platinum , cluster (spacecraft) , moiety , computational chemistry , adsorption , hydrogen bond , molecule , stereochemistry , medicinal chemistry , organic chemistry , catalysis , physics , computer science , programming language , condensed matter physics
B3 LYP hybrid functional with LACVP* pseudopotential was applied for the optimization of geometries of complexes resulting from interaction of benzene, pyridine, naphthalene, and quinoline with Pt n ( n = 4, 7) clusters. For benzene‐containing complexes, the most stable form corresponds to a bridge adsorption, with benzene undergoing considerable geometric distortions, assuming a boat‐like conformation. CH bonds are bended upward from the plane of the cluster. CC bonds stretch, especially when they form π‐complexes with low coordinated Pt atoms. Some arrangements for pyridine complexes involving the N atom of the organic moiety undergo further distortions, apparently preserving a formal CN π bond. Except for that distortion, the behavior of any heteroaromatic complex is similar to that of benzene in the same arrangement. The quinoline–Pt 7 complex can suitably be used for simulation of the cinchonidine (CD) anchorage over Pt. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003