Study Of The Mechanisms Of Formation Of Aggregates In Ethyleneglycol Molecules Using Theoretical Calculations

B. Khudaykulov, U. Holikulov, J. Sulaymonov, R. Sayfinov, B. Iltazarov

Abstract


In this study, theoretical calculations for liquid ethyleneglycol molecule monomer, dimer and trimer molecules were performed on the basis of 3 different HF, MP2 and DFT methods and a set of B3LYP//6-311++G(d,p) bases. Along with the determination of optical and geometric parameters, electrostatic potential surfaces and 3 D graph of the energy dependence to distance and angle was drawn.


Keywords


Ethyleneglycol, DFT, hydrogen bonding, monomer, dimer, trimer, tetramer, bond energy, charge distribution.

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DOI: http://dx.doi.org/10.52155/ijpsat.v31.1.4130

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