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4th Edition of

Chemistry World Conference

June 17-19, 2024 | Paris, France

Chemistry 2023

Nina Belotserkovets

Speaker at Chemistry World Conference 2023 - Nina Belotserkovets
Tver State University, Russian Federation
Title : Quantum chemical study of the molecular structure of butyl trimethyl ammonium cation


Salts containing alkyltrimethylammonium cations are widely studied as ionic liquids (ILs). The structure of the cation significantly affects the properties of ionic liquids and the possibility of their use for various purposes. In this work, in order to systematically study the relationship between the structure and properties of alkyltrimethylammonium compounds, geometry optimization, calculation of the total energy, dipole moments, partial charges of atoms, and harmonic vibration frequencies of various rotational isomers of the butyltrimethylammonium cation were carried out in the framework of the second-order Möller-Plesset perturbation theory in the MP2/6-31G(d,p) approximation. According to the results of quantum chemical calculations four stable conformational states of the butyltrimethylammonium cation corresponding to the local minima on the potential energy surface were found. For these conformations after full geometry optimization the total energy, the partial atomic charges, dipole moments, the energy frontier molecular orbitals are calculated.


Dr. Nina Belotserkovets,Chemistry Doctor (Ph.D. – Chemistry) now is an Associate professor of Chemistry of the Department of Physical Chemistry of the Tver State University. Education: Lomonosov Moscow State U., 1971; Insignia "Inventor of the USSR" (1983); . Recipient Cert. of Honour, Ministry of Education of Russian Federation, 2003. Laureate of the Russian competition "Engineer of the Year" in the nomination "Chemistry (research)" (2011). She has published more than 70 research articles.