Modeling of physical chemical properties of new derivatives of arylpropargyl ethers of phenol

Abstract

This work is devoted quantum-chemical investigations of the structure, dipole moments, and experiments on computer simulation of the behavior of new derivatives of APEP with substituents in the para- positions of the phenyl fragments of molecules (alkylcyclohexyl, NO2, F, Cl, CN). It was established that it was found that the dipole moments, the heats of formation, and the electronegativity of the new APEP derivatives as a whole correlate with each other. It is shown that their structures have an extended structure that can contribute to the manifestation of liquid crystal properties. The changes in the degree of order with increasing temperature in conjunction with the fluorine atom correspond to this assumption. It is established that parallel annealing is the best approach for such studies. It was found that an increase in the length of the molecules, in the presence of mesogenicity, will have a positive dielectric anisotropy. It is found that the search for phase transition temperatures is better performed by using an annealed cluster at 10 ps as the initial cluster