Journal
MOLECULES
Volume 27, Issue 7, Pages -Publisher
MDPI
DOI: 10.3390/molecules27072304
Keywords
Schiff base ester liquid crystals; DFT; heterocycles impact
Funding
- Smart-Health Initiative (SHI) and Red Sea Research Center (RSRC), Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal, Jeddah, Saudi Arabia
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In this study, a series of three-ring 2-hydroxypyridine liquid crystalline compounds were synthesized and characterized. The mesomorphic behavior of these compounds was investigated using experimental techniques and computational methods, and the relationship between their liquid crystalline properties and molecular structural parameters was explored.
Three rings 2-hydroxypyridine liquid crystalline compounds have been prepared and fully characterized. The mesomorphic behavior of the prepared compounds has been investigated in terms of differential scanning calorimetry (DSC) and polarized optical microscopy (POM). Moreover, a comparative study between the prepared compounds and previously reported analogs has been discussed in terms of the orientation and position of the mesogenic core, in addition to the direction of the terminal alkyl chains. Furthermore, a detailed computational approach has been studied to illustrate the effect of geometrical and dimensional parameters on the type of the enhanced texture and the mesomorphic range and stability. The results of the DFT study revealed that the orientation of the mesogen could affect the mesomorphic behavior and this has been attributed in terms of the degree of the polarizability of the linking groups. This result has been confirmed by calculation of the net dipole moment and the molecular electrostatic potential that show how the mesogen orientation and position could impact the molecular charge separation. Finally, the effect of the pyridyl group has been also investigated in terms of the calculated aromaticity index and the pi-pi stacking.
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