Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile
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Imre Bakó
Abstract
Ab initio calculations for clusters containing Li+ and up to six acetonitrile molecules have been performed by using the B3LYP, MP2(FC) and MP2(Full) methods with the 6-311+G** basis set. The three computational methods give similar results for highly symmetric structures. In the case of MP2 calculation the inclusion of core electrons does not effect the values of the intermolecular distances and binding energy in the Li+-acetonitrile complex. The average ion–ligand distance increases with increasing number of acetonitrile molecules in the cluster. It has been shown that the energy required to incorporate an additional acetonitrile molecule in the Li-acetonitrile clusters containing 5 and 6 acetonitrile molecules is almost equal to the acetonitrile–acetonitrile interaction energy in the most stable acetonitrile dimer and therefore it is very difficult to predict whether the coordination sphere of Li+ contains four, five or six acetonitrile molecules. A molecular dynamics simulation has also been performed on LiI-acetonitrile system. The coordination number of the Li+ and I− have been found to be 5.97 and 14, respectively. The first solvation shell of Li+ has an octahedral geometry; the coordination sphere of the I− ion does not show any special arrangement.
© 2004 Oldenbourg Wissenschaftsverlag GmbH
Articles in the same Issue
- Preface
- Hofmeister Ion Effects on the Phase Diagrams of Water-Propylene Glycol Propyl Ethers
- Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile
- The Liquid Structure of Various Nitriles and N,N-Dimethylformamide Studied by the X-Ray Diffraction Method Using a CCD Detector
- Single Ionic Volumes in Acetonitrile–Organic Cosolvent Mixtures at 298.15 K
- Brownian Simulations Contribution to the Study of Ionic Dynamics in Aqueous Solutions
- Effects of Polarization on the Extents and Kinetics of Adsorption of Ionic and Neutral Aromatic Heterocyclics Exhibiting Orientation Transitions at a Porous C Electrode
- Reliable Thermodynamic Properties of Electrolyte Solutions – A Survey of Existing Data Sources
- Hydration of Molecular Anions with Oxygen Sites – a Monte Carlo Study
Articles in the same Issue
- Preface
- Hofmeister Ion Effects on the Phase Diagrams of Water-Propylene Glycol Propyl Ethers
- Ab Initio Quantum Chemical and Molecular Dynamics Simulation Study of Lithium Iodide in Acetonitrile
- The Liquid Structure of Various Nitriles and N,N-Dimethylformamide Studied by the X-Ray Diffraction Method Using a CCD Detector
- Single Ionic Volumes in Acetonitrile–Organic Cosolvent Mixtures at 298.15 K
- Brownian Simulations Contribution to the Study of Ionic Dynamics in Aqueous Solutions
- Effects of Polarization on the Extents and Kinetics of Adsorption of Ionic and Neutral Aromatic Heterocyclics Exhibiting Orientation Transitions at a Porous C Electrode
- Reliable Thermodynamic Properties of Electrolyte Solutions – A Survey of Existing Data Sources
- Hydration of Molecular Anions with Oxygen Sites – a Monte Carlo Study
