Theoretical Calculations on Hydroxybutyl 4-aroyloxybenzoates: Synthesis and Mesomorphic Properties of their H-bonded Complexes with Poly(4-vinylpyridine)

Abstract

Important parameters of hydroxybutyl 4-aroyloxybenzoate ligands were calculated and correlations were made between theoretical and experimental results. In addition, supramolecular side-chain liquid crystalline polymers of the ligands with poly(4-vinylpyridine) were synthesized. Hydrogen bond formation was ascertained by Fourier tranform infra-red spectroscopy. The stabilities of the complexes were determined by thermogravimetric analysis. The mesomorphic behavior was investigated using differential scanning calorimetry, polarizing optical microscopy and X-ray diffraction analysis. Semiempirical study revealed that a ratio of ∼1.2 in the lengths of flexible and rigid parts of the molecules is the most favorable for a wider liquid crystal (LC) temperature range.

Keywords:

• Nematic complexes
• PM6 semiempirical calculations
• poly(4-vinylpyr-idine)
• supramolecular

Acknowledgments

This work was financially supported by Higher Education Commission of Pakistan through a Ph.D. fellowship to Khushi Muhammad under “Development of S & T Manpower Through Indigenous Ph.D. (300 Scholars).”