Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle
Journal of Computational Chemistry
DOI: 10.1002/jcc.23420
Publication Date: August 26, 2013


We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “CrazyLego.” 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+][ inline image 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.

Keywords: stochastic search algorithm; conformationally flexible; density functional tight binding; ionic liquid clusters; kick

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