Title :
Mathematical modeling of the liquid crystal phase CB5
Author :
Andreeva, T. ; Bedrina, Marina
Author_Institution :
St.-Peterburg State Univ., St. Petersburg, Russia
fDate :
June 30 2014-July 4 2014
Abstract :
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.
Keywords :
Hessian matrices; liquid crystals; liquid structure; mathematical analysis; organic compounds; quantum chemistry; B3LYP/6-31G; Hessian matrix diagonalization; M06/6-31G; M062X/6-31G; M06L/6-31G; cyanobiphenyl; dimer structure; dipole moments; liquid crystal phase CB5; mathematical modeling; normal frequencies; quantum chemical methods; structural parameters; trimer structure; Density functional theory; Educational institutions; Electric potential; Electronic mail; Liquid crystals; Mathematical model; Software packages;
Conference_Titel :
Vacuum Electron Sources Conference (IVESC), 2014 Tenth International
Conference_Location :
St. Petersburg
Print_ISBN :
978-1-4799-5770-5
DOI :
10.1109/IVESC.2014.6891935
