Abstract
In the present study, the influence of the direction of ester linkage groups on the
structural and electronic properties of the three-ring bent-core, bis(4-subst.-phenyl) 2-methyliso-phthalates molecules with a central 1,3-phenylene unit including 4-n-alkanoyl, 4-nalkaoxyl and 4-n-alkayl terminal chains have been studied by density functional theory (DFT)
calculations. The BP86/SVP level of theory has been adopted for all the computations. These
computations were performed on the conformational behavior of the three-ring bent-core
compounds in a systematic way. The relaxed rotation barrier with respect to the torsion angles
φ1and φ2 where calculated. Moreover, replacement of terminal chains, alkanyl group by
alkayloxy and alkayl groups, results a small rotational barrier with a difference of about 0.2-
0.8 kcal.mol-1
in the height of the barriers, suggesting that the terminal chain have no effect on
the relaxed barriers for these isomers. The dipole moment with respect to the torsion angle φ1
was also studied. The large differences in the dipole moments, can be seen as signs of their
different phase behaviour and mesophase stability.
structural and electronic properties of the three-ring bent-core, bis(4-subst.-phenyl) 2-methyliso-phthalates molecules with a central 1,3-phenylene unit including 4-n-alkanoyl, 4-nalkaoxyl and 4-n-alkayl terminal chains have been studied by density functional theory (DFT)
calculations. The BP86/SVP level of theory has been adopted for all the computations. These
computations were performed on the conformational behavior of the three-ring bent-core
compounds in a systematic way. The relaxed rotation barrier with respect to the torsion angles
φ1and φ2 where calculated. Moreover, replacement of terminal chains, alkanyl group by
alkayloxy and alkayl groups, results a small rotational barrier with a difference of about 0.2-
0.8 kcal.mol-1
in the height of the barriers, suggesting that the terminal chain have no effect on
the relaxed barriers for these isomers. The dipole moment with respect to the torsion angle φ1
was also studied. The large differences in the dipole moments, can be seen as signs of their
different phase behaviour and mesophase stability.
Keywords
- banana liquid crystals; bent-core mesogens
molecular structure and DFT calculations.