Molecular modeling reveals discotic nematic mesophase formation in dimeric molecules, indicating suppressed triphenylene stacking stabilizes the room-temperature phase.
A new approach is reported for the design of a room-temperature discotic nematic (ND) liquid crystal (LC) dimer consisting of a triphenylene and a pentaalkynylbenzene unit linked via flexible alkyl spacers. The formation of the ND phase is realized most likely through folding of the dimeric molecule that prevent stacking between the triphenylene units, as suggested by modelling in the mesophase derived from X-ray scattering results and high-level DFT calculations.
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Gupta et al. (2017) studied this question.
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