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Updated: May 8, 2026
10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to
Matthew A Addicoat1, Syou Fukuoka, Alister J Page
1Department of Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-4602, Japan.
Journal of Computational Chemistry
|September 12, 2013
Summary
We developed Kick(3), a novel computational method for accurately determining flexible clusters. This approach efficiently screens ionic liquids for practical applications using fast quantum mechanics.
Area of Science:
- Computational chemistry
- Materials science
Background:
- Accurate prediction of ionic liquid (IL) structures is crucial for their application.
- Existing methods for determining conformationally flexible clusters can be computationally expensive.
Purpose of the Study:
- To present a novel, accurate, and efficient computational method for determining conformationally flexible clusters.
- To elucidate the structure of ionic liquid ([xMIM(+)][NO3(-)])n clusters using this new method.
Main Methods:
- Stochastically generated structures combined with fast quantum mechanical methods.
- Utilized dispersion-corrected, third-order self-consistent-charge density-functional tight-binding (DFTB3) as an approximation to density functional theory.
Main Results:
- Successfully determined the structure of ([xMIM(+)][NO3(-)])n clusters (x = E, B, D, n = 1-10,15).
- DFTB3 proved to be a computationally efficient and reliable approximation for IL structure and stability prediction.
Conclusions:
- The Kick(3) method enables accurate and efficient computational determination of flexible clusters.
- This approach facilitates the screening of ionic liquids for potential practical applications without high computational cost.
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