title: Accurate quantum-chemical description of gold complexes with pyridine and its derivatives.
abstract: 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.
authors.affiliation: Institute of Chemistry and Biochemistry-Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany. cmodo@chemie.fu-berlin.de
authors.forename: Doreen
authors.initials: D
authors.lastname: Mollenhauer
authors.forename: Johannes
authors.initials: J
authors.lastname: Floss
authors.forename: Hans-Ulrich
authors.initials: HU
authors.lastname: Reissig
authors.forename: Elena
authors.initials: E
authors.lastname: Voloshina
authors.forename: Beate
authors.initials: B
authors.lastname: Paulus
mesh_terms: D001665:Binding Sites; D006046:Gold; D008722:Methods; D009942:Organometallic Compounds / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013329:Structure-Activity Relationship
chemical_list: D009942:Organometallic Compounds; D011725:Pyridines; D006046:Gold