The importance of polarizability: comparison of models of carbon disulphide in the ionic liquids [CCim][NTf] and [CCim][NTf]

The local environment of CS 2 and in solution in two ionic liquids ([C 1 C 1 im][NTf 2 ] and [C 4 C 1 im][NTf 2 ]) are investigated by atomistic simulation and compared with that in neat CS 2 . The intermolecular vibrational densities of states of CS 2 are calculated and compared with experimental O...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016, Vol.18 (24), p.16535-16543
Main Authors: Lynden-Bell, Ruth M, Quitevis, Edward L
Format: Article
Language:English
Subjects:
Carbon
Computer simulation
Density of states
Disulfides
Ionic liquids
Mathematical models
Physical chemistry
Spectra
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Summary:The local environment of CS 2 and in solution in two ionic liquids ([C 1 C 1 im][NTf 2 ] and [C 4 C 1 im][NTf 2 ]) are investigated by atomistic simulation and compared with that in neat CS 2 . The intermolecular vibrational densities of states of CS 2 are calculated and compared with experimental OHD-RIKES spectra. The fair agreement of the results from solutions but poor agreement of the results from neat CS 2 suggest that while collective effects are unimportant in solutions, they have a major effect on the OHD-RIKES spectrum of neat CS 2 . Comparing polarizable and unpolarizable models for CS 2 emphasizes the importance of polarizability in determining local structure. Three dimensional distribution of CS 2 around a [C 1 C 1 im] + ion showing the difference in behaviour of polarizable (red) and unpolarizable (blue) models of CS 2 .
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp01752e