Quantum chemical calculations showed to be an excellent method to predict the electrochemical win... more Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
We have prepared and characterized two novel Lewis acidic ionic liquids, 4,5-dibromo-and 4,5-diio... more We have prepared and characterized two novel Lewis acidic ionic liquids, 4,5-dibromo-and 4,5-diiodo-1butyl-3-methylimidazolium trifluoromethanesulfonates, using differential scanning calorimetry and single-crystal X-ray analysis. The effect of the halogen species on the phase transition behaviour and the cation-anion interacting geometry was investigated. The minor difference in chemical structure strongly affects the melting point, glass transition temperature and crystal structure because of the different halogen-bonding strength and linearity between CeBr/O and CeI/O. Both the salts melt above room temperature, but the fused salts show glass-forming property and poor crystallizability.
The Jahn-Teller energy splittings are calculated to be 0.04 eV for n-cations and 0.42 eV for n-ca... more The Jahn-Teller energy splittings are calculated to be 0.04 eV for n-cations and 0.42 eV for n-cations. The relation between the vibrational structures and geometrical changes is also discussed. 0166-1280/82/0000-0000/$02.75
Quantum chemical calculations showed to be an excellent method to predict the electrochemical win... more Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
We have prepared and characterized two novel Lewis acidic ionic liquids, 4,5-dibromo-and 4,5-diio... more We have prepared and characterized two novel Lewis acidic ionic liquids, 4,5-dibromo-and 4,5-diiodo-1butyl-3-methylimidazolium trifluoromethanesulfonates, using differential scanning calorimetry and single-crystal X-ray analysis. The effect of the halogen species on the phase transition behaviour and the cation-anion interacting geometry was investigated. The minor difference in chemical structure strongly affects the melting point, glass transition temperature and crystal structure because of the different halogen-bonding strength and linearity between CeBr/O and CeI/O. Both the salts melt above room temperature, but the fused salts show glass-forming property and poor crystallizability.
The Jahn-Teller energy splittings are calculated to be 0.04 eV for n-cations and 0.42 eV for n-ca... more The Jahn-Teller energy splittings are calculated to be 0.04 eV for n-cations and 0.42 eV for n-cations. The relation between the vibrational structures and geometrical changes is also discussed. 0166-1280/82/0000-0000/$02.75
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