Nanomaterials logo

Liquid Crystals and their Application
Russian Journal

Zhidkie kristally i ikh prakticheskoe ispol'zovanie

Жидкие кристаллы и их практическое использование

IvSU logo
Rus Eng


Our Facebook account

SCImago Journal & Country Rank


Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2016, 16 (4), 27—35.
DOI: 10.18083/LCAppl.2016.4.27

Manifestation of the Even-Odd Effect in the Molecular Parameters of p-n-Alkyloxybenzoic Acids and their Pyridine Esters

E. A. Lapykina, N. I. Giricheva, D. V. Korotkova, S. A. Syrbu

Author affiliations
Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia

The manifestation of alternation in changing of molecular parameters values of p-n-alkyloxybenzoic acids and their pyridine esters versus the number of carbon atoms in radicals was studied by DFT/B3LYP/cc-pVTZ method. It was found that molecular characteristics, such as geometric parameters (length , width, volume, rotational constant), as well as the components of the dipole moment exhibit even-odd effect comparable to that observed for the N &arrow; I phase transition temperature, while this effect was not observed in the values of total electron energy E and the thermodynamic functions G and H. As an example of homologous series of the p-n-alkyloxybenzoic acids and the pyridine esters of p-n-alkyloxybenzoic acids it was shown that the geometric structure of the individual compounds is one of the main reasons of even-odd effect manifestation in experimental macrocharacteristics of the processes, occurring in liquid crystal systems.

Keywords: even-odd effect, liquid crystals, p-n-alkyloxybenzoic acids, pyridine esters of p-n-alkyloxybenzoic acids, molecular characteristics, quantum chemical calculations

Feedback webmaster