title: A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.
abstract: The solvation structure around the dicyanoaurate(I) anion (Au(CN)2-) in a dilute nitromethane (CH3NO2) solution is presented from X-ray diffraction measurements and molecular dynamics simulation (NVT ensemble, 460 nitromethane molecules at room temperature). The simulations are based on a new solute-solvent force-field fitted to a training set of quantum-chemically derived interaction energies. Radial distribution functions from experiment and simulation are in good agreement. The solvation structure has been further elucidated from MD data. Several shells can be identified. We obtain a solvation number of 13-17 nitromethane molecules with a strong preference to be oriented with their methyl groups towards the solute.
authors.affiliation: Institute of Ion Physics and Applied Physics, Innsbruck University, Austria.
authors.forename: Michael
authors.initials: M
authors.lastname: Probst
authors.affiliation: Institute of Ion Physics and Applied Physics, Innsbruck University, Austria ; Department of Chemistry, Faculty of Science and Center of Nanotechnology, Kasetsart University, Bangkok, Thailand.
authors.forename: Natcha
authors.initials: N
authors.lastname: Injan
authors.affiliation: Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
authors.forename: Tünde
authors.initials: T
authors.lastname: Megyes
authors.affiliation: Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
authors.forename: Imre
authors.initials: I
authors.lastname: Bako
authors.affiliation: Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
authors.forename: Szabolcz
authors.initials: S
authors.lastname: Balint
authors.affiliation: Department of Chemistry, Faculty of Science and Center of Nanotechnology, Kasetsart University, Bangkok, Thailand.
authors.forename: Jumras
authors.initials: J
authors.lastname: Limtrakul
authors.affiliation: Kazan State Technological University, K. Marx Str. 68, 420015 Kazan, Republic Tatarstan, Russian Federation.
authors.forename: Renat
authors.initials: R
authors.lastname: Nazmutdinov
authors.affiliation: Department of Chemistry, The Ångström Laboratory, Uppsala University, Box 531, S-75121 Uppsala, Sweden.
authors.forename: Pavlin D
authors.initials: PD
authors.lastname: Mitev
authors.affiliation: Department of Chemistry, The Ångström Laboratory, Uppsala University, Box 531, S-75121 Uppsala, Sweden ; Department of Theoretical Chemistry, The Royal Institute of Technology (KTH), Roslagstullsbacken 15, S-106 91 Stockholm, Sweden.
authors.forename: Kersti
authors.initials: K
authors.lastname: Hermansson