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Proceedings Paper

Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4`-cyano biphenyl (6O2OCB)
Author(s): Waclaw Witko; Renata Tokarz-Sobieraj
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Paper 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.

Paper Details

Date Published: 1 September 2004
PDF: 8 pages
Proc. SPIE 5565, XV Conference on Liquid Crystals, (1 September 2004); doi: 10.1117/12.581092
Show Author Affiliations
Waclaw Witko, Henryk Niewodniczanski Institute of Nuclear Physics (Poland)
Renata Tokarz-Sobieraj, Institute of Catalysis and Surface Chemistry (Poland)

Published in SPIE Proceedings Vol. 5565:
XV Conference on Liquid Crystals
Jozef Zmija, Editor(s)

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