Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4`-cyano biphenyl (6O2OCB)

Waclaw Witko; Renata Tokarz-Sobieraj

doi:10.1117/12.581092

1 September 2004 Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4`-cyano biphenyl (6O2OCB)

Waclaw Witko, Renata Tokarz-Sobieraj

Author Affiliations +

Proceedings Volume 5565, XV Conference on Liquid Crystals; (2004) https://doi.org/10.1117/12.581092
Event: XV Conference on Liquid Crystals, 2003, Zakopane, Poland

Abstract

Density functional theory (DFT) calculations for 6020CB cyano biphenyl derivative were performed (using StoBe code). Total energy was calculated for different possible conformations of the rod-like molecule and the optimal conformation was found for the terminal chain lying in the plane of attached phenyl ring, whereas the rings of biphenyl were twisted ca. 35°. The calculation of molecular geometry with removal of restrictions for all atoms changed rod-like shape of molecule towards banana-like with the angle between axes of phenyl rings and chain ca. 150°. Electron densities for the lowest energy conformations were studied showing the decay of electron cloud at 2 Å. Finally the interactions of two molecules both rod-like and banana-like were also analyzed for different positions of rigid cores vs. terminal chains. Minimum energy criterion was used for each geometry of the system. It was found that rod-like conformations has reached the lowest energy for slightly shifted position of molecules whereas banana-like were packed close together. Many conformations with similar energies may give some hints towards interpretation of rich polymorphism of 6020CB which has been observed experimentally.

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Waclaw Witko and Renata Tokarz-Sobieraj "Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4`-cyano biphenyl (6O2OCB)", Proc. SPIE 5565, XV Conference on Liquid Crystals, (1 September 2004); https://doi.org/10.1117/12.581092

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