Au(CN)2(CH3NO2)n cluster anions: Energetics and geometrical features

Natcha Injan, Tünde Megyes, Tamas Radnai, Imre Bako, Szabolcz Balint, Jumras Limtrakul, Michael Probst

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Gold cyanides are widely used in chemical processes involving this coin metal since they are stable and soluble under a wide range of conditions. Nitromethane (NM) is the most widely used solvent for ionic complexes of Au. We have performed extensive quantum chemical calculations on Au(CN) 2NMn- clusters with n = 1-10. For smaller values of n (<6), geometries with NM coordinating to the nitrogen atoms at both ends of the linear anion are the most stable ones while for higher values of n a geometrical pattern with chains or rings of NM molecules becomes competitive. We also analyze the electrostatic potentials of NM and Au(CN) 2- and the electronic structure of the anion.

Original languageEnglish
Pages (from-to)38-41
Number of pages4
JournalJournal of Molecular Liquids
Volume159
Issue number1
DOIs
Publication statusPublished - Feb 15 2011

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nitromethane
Anions
Negative ions
anions
gold cyanide
Cyanides
Electronic structure
Electrostatics
Gold
Nitrogen
Atoms
Molecules
Geometry
cyanides
Metals
nitrogen atoms
electrostatics
gold
electronic structure
rings

Keywords

  • Au(I) dicyano anion
  • Cluster calculations
  • Ion solvation
  • Nitromethane
  • Quantum chemistry
  • Solvation shell structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Au(CN)2(CH3NO2)n cluster anions : Energetics and geometrical features. / Injan, Natcha; Megyes, Tünde; Radnai, Tamas; Bako, Imre; Balint, Szabolcz; Limtrakul, Jumras; Probst, Michael.

In: Journal of Molecular Liquids, Vol. 159, No. 1, 15.02.2011, p. 38-41.

Research output: Contribution to journalArticle

Injan, Natcha ; Megyes, Tünde ; Radnai, Tamas ; Bako, Imre ; Balint, Szabolcz ; Limtrakul, Jumras ; Probst, Michael. / Au(CN)2(CH3NO2)n cluster anions : Energetics and geometrical features. In: Journal of Molecular Liquids. 2011 ; Vol. 159, No. 1. pp. 38-41.
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