期刊
CHEMPHYSCHEM
卷 17, 期 4, 页码 458-462出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201501134
关键词
DFT calculations; hydrogen bonding; ionic liquids; IR spectroscopy; like-charge interaction
资金
- DFG Priority Programme [SPP 1807]
- DFG Collaborative Research Center [SFB 652]
Direct spectroscopic evidence for hydrogen-bonded clusters of like-charged ions is reported for ionic liquids. The measured infrared O-H vibrational bands of the hydroxyethyl groups in the cations can be assigned to the dispersion-corrected DFT calculated frequencies of linear and cyclic clusters. Compensating the like-charge Coulomb repulsion, these cationic clusters can range up to cyclic tetramers resembling molecular clusters of water and alcohols. These ionic clusters are mainly present at low temperature and show strong cooperative effects in hydrogen bonding. DFT-D3 calculations of the pure multiply charged clusters suggest that the attractive hydrogen bonds can compete with repulsive Coulomb forces.
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