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Author(s): Tao-Nhân V Nguyen
The structural and thermodynamic properties of Na+(CH3CN)n, I-(CH3CN)n, and NaI(CH3CN)n clusters have been investigated by means of room-temperature Monte Carlo simulations with model potentials developed to reproduce the properties of small clusters predic...
Article GUID: 18183958
| Title: | Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study |
| Authors: | Tao-Nhân V Nguyen |
| Link: | https://pubmed.ncbi.nlm.nih.gov/18183958/ |
| DOI: | 10.1021/jp076567k |
| Category: | |
| PMID: | 18183958 |
| Dept Affiliation: | CERMM
1 Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada. |
Description: |
The structural and thermodynamic properties of Na+(CH3CN)n, I-(CH3CN)n, and NaI(CH3CN)n clusters have been investigated by means of room-temperature Monte Carlo simulations with model potentials developed to reproduce the properties of small clusters predicted by quantum chemistry. Ions are found to adopt an interior solvation shell structure, with a first solvation shell containing approximately 6 and approximately 8 acetonitrile molecules for large Na+(CH3CN)n and I-(CH3CN)n clusters,... |
