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Issue 6, 2011
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Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

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Abstract

Energy minimisation of 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone using dispersion-corrected Density Functional Theory (DFT-D) suggested a subtle low-temperature phase transition that has been verified by experiment. The results demonstrate that DFT-D calculations are sufficiently reliable to guide experimental studies towards targets most likely to exhibit interesting temperature-dependent structural change.

Graphical abstract: Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

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The article was received on 27 Sep 2010, accepted on 14 Dec 2010 and first published on 20 Jan 2011


Article type: Communication
DOI: 10.1039/C0CE00676A
Citation: CrystEngComm, 2011,13, 1768-1771
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    Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

    A. D. Bond, K. A. Solanko, J. van de Streek and M. A. Neumann, CrystEngComm, 2011, 13, 1768
    DOI: 10.1039/C0CE00676A

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