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Table 2 Comparison of DFT-D optimised and experimental unit cells

From: A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

   Unit cell parameters RMSD*
Crystal Method a (Å) b (Å) c (Å) β (°) (Å)
I Exptl. 10.352 7.212 13.320 110.3  
  DFT-D 10.027 7.169 13.419 110.4 0.257
  Deviation (%) −3.1 −0.6 0.7 0.0  
II Exptl. 14.384 8.214 17.365 105.5  
  DFT-D 14.378 8.282 17.373 105.4 0.071
  Deviation (%) 0.0 0.8 0.0 −0.2  
IIIa Exptl. 10.070 23.910 9.500 110.4  
  DFT-D 10.160 23.357 9.458 109.6 0.190
  Deviation (%) 0.9 −2.3 −0.4 −0.7  
IIIb Exptl. 20.349 10.095 21.338 99.1  
  DFT-D 20.126 10.081 21.242 98.1 0.163
  Deviation (%) −1.1 −0.1 −0.5 −1.0  
IV Exptl. 8.610 12.780 20.458 101.7  
  DFT-D 8.626 12.709 20.344 102.1 0.104
  Deviation (%) 0.2 −0.6 −0.6 0.4  
  1. *The RMSD is the root mean squared deviation in the atomic positions of a matching cluster of 15 molecules in the experimental and optimised crystals according to the crystal similarity tool in the Mercury software program16.