Local structure in the disordered solid solution of cis- and trans-perinones
Research output: Contribution to journal › Journal article › Research › peer-review
Standard
Local structure in the disordered solid solution of cis- and trans-perinones. / Teteruk, Jaroslav L.; Glinnemann, Juergen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.
In: Acta Crystallographica. Section B: Structural Science, Vol. B72, 06.2016, p. 416-433.Research output: Contribution to journal › Journal article › Research › peer-review
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
TY - JOUR
T1 - Local structure in the disordered solid solution of cis- and trans-perinones
AU - Teteruk, Jaroslav L.
AU - Glinnemann, Juergen
AU - Heyse, Winfried
AU - Johansson, Kristoffer E.
AU - van de Streek, Jacco
AU - Schmidt, Martin U.
PY - 2016/6
Y1 - 2016/6
N2 - The cis- and trans-isomers of the polycyclic aromatic compound perinone, C26H12N4O2, form a solid solution (Vat Red 14). This solid solution is isotypic to the crystal structures of cis-perinone (Pigment Red 194) and trans-perinone (Pigment Orange 34) and exhibits a combined positional and orientational disorder: In the crystal, each molecular position is occupied by either a cis- or trans-perinone molecule, both of which have two possible molecular orientations. The structure of cis-perinone exhibits a twofold orientational disorder, whereas the structure of trans-perinone is ordered. The crystal structure of the solid solution was determined by single-crystal X-ray analysis. Extensive lattice-energy minimizations with force-field and DFT-D methods were carried out on combinatorially complete sets of ordered models. For the disordered systems, local structures were calculated, including preferred local arrangements, ordering lengths, and probabilities for the arrangement of neighbouring molecules. The superposition of the atomic positions of all energetically favourable calculated models corresponds well with the experimentally determined crystal structures, explaining not only the atomic positions, but also the site occupancies and anisotropic displacement parameters.
AB - The cis- and trans-isomers of the polycyclic aromatic compound perinone, C26H12N4O2, form a solid solution (Vat Red 14). This solid solution is isotypic to the crystal structures of cis-perinone (Pigment Red 194) and trans-perinone (Pigment Orange 34) and exhibits a combined positional and orientational disorder: In the crystal, each molecular position is occupied by either a cis- or trans-perinone molecule, both of which have two possible molecular orientations. The structure of cis-perinone exhibits a twofold orientational disorder, whereas the structure of trans-perinone is ordered. The crystal structure of the solid solution was determined by single-crystal X-ray analysis. Extensive lattice-energy minimizations with force-field and DFT-D methods were carried out on combinatorially complete sets of ordered models. For the disordered systems, local structures were calculated, including preferred local arrangements, ordering lengths, and probabilities for the arrangement of neighbouring molecules. The superposition of the atomic positions of all energetically favourable calculated models corresponds well with the experimentally determined crystal structures, explaining not only the atomic positions, but also the site occupancies and anisotropic displacement parameters.
KW - disorder
KW - density functional theory
KW - lattice energy minimization
KW - local structure
KW - organic pigment
U2 - 10.1107/S2052520616004972
DO - 10.1107/S2052520616004972
M3 - Journal article
C2 - 27240774
VL - B72
SP - 416
EP - 433
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
SN - 2052-5192
ER -
ID: 166012531