Electrostatic properties of cyano-containing mesogens |
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Authors: | Sergei Ye Yakovenko Dietmar Paschek Alfons Geiger |
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Institution: | 1. Physical Chemistry, University of Dortmund, Germany Institute of Applied Physics Problems, Minsk, Belarus;2. Institute of Applied Physics Problems, Minsk, Belarus |
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Abstract: | We analyse the electrostatic properties of a set of cyano-containing mesogen molecules with different rigid cores and variable alkyl chain lengths, computing the molecular charge distributions. Using the simple prototype benzonitrile, we analyse the reliability of the quantum chemical methods used to estimate the electrostatic dipole moments of polar conjugated molecules. We show that the electronic properties of the long mesogenic molecules can be treated by combining HF geometry optimization procedures with single point MP2 calculations. We compare the results of these computations with the available experimental phase transition data of mesogens and discuss some examples of how the non-trivial mesomorphic behaviour, which is usually observed in these cyano compounds, can be qualitatively explained by the molecular electrostatic interaction potential. |
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Keywords: | passively addressed FLC display grey scale memory multistability electro‐optics |
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