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Accurate quantum‐chemical description of gold complexes with pyridine and its derivatives
Author(s) -
Mollenhauer Doreen,
Flob Johannes,
Reissig HansUlrich,
Voloshina Elena,
Paulus Beate
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21765
Subject(s) - pyridine , wave function , chemistry , computational chemistry , lone pair , quantum chemical , binding energy , benchmark (surveying) , molecule , potential energy surface , interaction energy , quantum , physics , quantum mechanics , organic chemistry , geodesy , geography
Interaction of gold with pyridine and its derivatives was studied by means of different wavefunction‐based correlation methods and standar DFT functionals as well as accounting for dispersion correction. Comparison of the calculated binding energies with benchmark CCSD(T)results allows us to find an appropriate computational method, when considering the two structures reflecting the interaction of gold with the lone pair at nitrogen, on the one hand, and with the π‐system of pyridine, on the other hand. Additional binding sites were evaluated, when performing potential energy surface calculations and structure optimizations. The enhancement of the interaction energy due to donor substituents in the 4‐position of the pyridine molecule has been investigated. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011