A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

Michael Probst, Natcha Injan, T. Megyes, I. Bakó, Szabolcz Balint, Jumras Limtrakul, Renat Nazmutdinov, Pavlin D. Mitev, Kersti Hermansson

Research output: Contribution to journalArticle

Abstract

The solvation structure around the dicyanoaurate(I) anion (Au(CN) 2 -) in a dilute nitromethane (CH 3NO 2) 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.

Original languageEnglish
Pages (from-to)24-29
Number of pages6
JournalChemical Physics Letters
Volume539-540
DOIs
Publication statusPublished - Jun 29 2012

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nitromethane
Solvation
Gold
solvation
gold cyanide
gold
X ray diffraction
solutes
diffraction
Molecules
x rays
simulation
radial distribution
field theory (physics)
Distribution functions
Anions
Molecular dynamics
molecules
education
distribution functions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

A gold cyano complex in nitromethane : MD simulation and X-ray diffraction. / Probst, Michael; Injan, Natcha; Megyes, T.; Bakó, I.; Balint, Szabolcz; Limtrakul, Jumras; Nazmutdinov, Renat; Mitev, Pavlin D.; Hermansson, Kersti.

In: Chemical Physics Letters, Vol. 539-540, 29.06.2012, p. 24-29.

Research output: Contribution to journalArticle

Probst, M, Injan, N, Megyes, T, Bakó, I, Balint, S, Limtrakul, J, Nazmutdinov, R, Mitev, PD & Hermansson, K 2012, 'A gold cyano complex in nitromethane: MD simulation and X-ray diffraction', Chemical Physics Letters, vol. 539-540, pp. 24-29. https://doi.org/10.1016/j.cplett.2012.04.044
Probst, Michael ; Injan, Natcha ; Megyes, T. ; Bakó, I. ; Balint, Szabolcz ; Limtrakul, Jumras ; Nazmutdinov, Renat ; Mitev, Pavlin D. ; Hermansson, Kersti. / A gold cyano complex in nitromethane : MD simulation and X-ray diffraction. In: Chemical Physics Letters. 2012 ; Vol. 539-540. pp. 24-29.
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AU - Nazmutdinov, Renat

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