Crystal Research and Technology
Cryst. Res. Technol. 35 (2000) 1321 - Abstract -

P. Bobadova-Parvanova, V. Parvanov*, M. Petrov**, L. Tsonev**

Department of Chemistry, Sofia University, Sofia, Bulgaria
*Institute of Catalysis, Bulgarian Academy of Sciences, Sofia, Bulgaria
**Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia, Bulgaria

Molecular Structure of the Nematic Liquid Crystals made by Hydrogen Bonded in Dimers Molecules

The dimer molecular structure of 4,n-alkyloxybenzoic acids displaying nematic and smectic C liquid crystal phases is investigated. AB INITIO molecular orbital calculations at HF/STO-3G level of theory are applied in order to calculate the molecule of in its closed dimer, open dimer and monomer states. The molecular geometry parameters (stereoparameters), the thermochemical quantities and molecular polarizability are calculated. The microscopical calculations give a base for development of a mean-field theory where the constituent molecule can not be approximated as a rigid rod.

Keywords: liquid crystals, dimers, molecular structure


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