This latest work from Marcus A. Neumann’s group uses dispersion-corrected density functional theory to look at the energy minimisation of 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone. In this CrystEngComm Hot article they discover that this method predicts the low-temperature phase transition seen in experiment.
As the authors state ‘we believe that DFT-D energy minimisation provides a valuable tool since the calculations have now been shown to be sufficiently reliable to guide experimental studies towards targets most likely to exhibit interesting temperature dependent variation’
READ the full article for free until 18th February
Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation
Andrew D. Bond, Katarzyna A. Solanko, Jacco van de Streek and Marcus A. Neumann
CrystEngComm, 2011, Advance Article
DOI: 10.1039/C0CE00676A, Communication
