Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids |
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| Authors: | Matthew A. Addicoat Syou Fukuoka Alister J. Page Stephan Irle |
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| Affiliation: | 1. Department of Chemistry, Nagoya University, , Nagoya, 464‐4602 Japan;2. Discipline of Chemistry, School of Environmental and Life Sciences, University of Newcastle, , Callghan, New South Wales, 2308 Australia;3. WPI‐Institute of Transformative Bio‐Molecules (ITbM), Nagoya University, , Nagoya, 464‐8601 Japan |
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| Abstract: | We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “Kick3” This method uses stochastically generated structures in combination with fast quantum mechanical methods. We demonstrate the power of this method by elucidating the structure of ionic liquid (IL) ([xMIM+][  clusters (x = E, B, D, n = 1–10,15). Dispersion‐corrected, third‐order self‐consistent‐charge density‐functional tight‐binding (DFTB3) is shown to be a computationally efficient, yet reliable approximation to density functional theory for predicting and understanding IL structure and stability. The presented approach, therefore, enables the accurate and efficient screening of ILs with high potential toward practical applications, without recourse to more expensive quantum chemical methods. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | stochastic search algorithm conformationally flexible density functional tight binding ionic liquid clusters kick |
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