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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.
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BMC Chemistry

ISSN: 2661-801X

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