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A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.
Probst, Michael; Injan, Natcha; Megyes, Tünde; Bako, Imre; Balint, Szabolcz; Limtrakul, Jumras; Nazmutdinov, Renat; Mitev, Pavlin D; Hermansson, Kersti.
Afiliación
  • Probst M; Institute of Ion Physics and Applied Physics, Innsbruck University, Austria.
  • Injan N; Institute of Ion Physics and Applied Physics, Innsbruck University, Austria ; Department of Chemistry, Faculty of Science and Center of Nanotechnology, Kasetsart University, Bangkok, Thailand.
  • Megyes T; Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
  • Bako I; Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
  • Balint S; Chemical Research Centre of the Hungarian Academy of Sciences, Budapest, Hungary.
  • Limtrakul J; Department of Chemistry, Faculty of Science and Center of Nanotechnology, Kasetsart University, Bangkok, Thailand.
  • Nazmutdinov R; Kazan State Technological University, K. Marx Str. 68, 420015 Kazan, Republic Tatarstan, Russian Federation.
  • Mitev PD; Department of Chemistry, The Ångström Laboratory, Uppsala University, Box 531, S-75121 Uppsala, Sweden.
  • Hermansson K; 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.
Chem Phys Lett ; 539-540: 24-29, 2012 Jun 29.
Article en En | MEDLINE | ID: mdl-25540462
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.
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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: Chem Phys Lett Año: 2012 Tipo del documento: Article País de afiliación: Austria
Texto completo
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XML
PubMed Links
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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: Chem Phys Lett Año: 2012 Tipo del documento: Article País de afiliación: Austria