Mathematical modeling of the liquid crystal phase CB5

摘要

Quantum-chemical methods B3LYP/6-31G, M06/6-31G, M062X/6-31G, M06L/6-31G were used to calculate the structural parameters of associates cyanobiphenyl. The most favorable structure of dimers and trimers were found, the minimum distance between the molecules in the associates and the dipole moments of the complexes were defined. Normal frequencies were calculated by diagonalization of the Hessian matrix.