Dependency of the twist-bend nematic phase formation on the molecular shape of liquid crystal dimers: A view through the lens of DFT

• The correlation of molecular shape and conformations with the Ntb phase transitional properties was investigated. onset transition temperatures turned out to be very sensitive these structural features. Observed differences were attributed changes in bend, which is only difference among dimers. In view importance features, particularly curvature, that form basis for appearance stabilization twist-bend nematic (Ntb) phase, present work reports a computational study on set cyanobiphenyl dimers, chemical nature linkage between spacer mesogenic units has been systematically varied by incorporating either methylene, ether, or thioether groups. Through modeling, we calculated bend angle two arms from all- trans as well Boltzmann-weighted average conformational ensembles each dimer. It observed incidence not degree but also distribution. analysis recognized seen liquid crystal dimers have sufficiently bent structure. addition, found strong dependency upon factors. appear direct consequence discrete angle, this major when comparing