1-1(81) 2014 PHYSICAL SCIENCE
P. V. Lykov, V. I. Dudkin
Quantum Chemical Calculations of Dipole Moments and Ionization Potentials of Triglycerides
Ionization potential and dipole moment are one of the main characteristics of atoms or molecules. They rely heavily on nature and strength of intermolecular bonds and chemical bonds in molecules. In this paper, a semiempirical method AM 1 is utilized for quantum chemical calculation of ionization potentials and electric dipole moments of some triglycerides of carbon higher fatty acids. Semiempirical methods of solving the Schrodinger equation are based on the Hartree-Fock self consistent field method with several experimental parameters, approximations, and simplifications. The AM 1 method is the most popular method and allows to obtain better results for organic molecules with oxygen and nitrogen atoms in comparison with other semiempirical methods. The difference between total energy of electrically neutral molecule and its ion is taken into account when calculating ionization potentials. Obtained results complement available data on physics and chemical properties of triglycerides and can be used for calculation of intermolecular energy in seed oils.
DOI 10.14258/izvasu(2014)1.1-47
Key words: electric dipole moment , ionization potential, semiempirical method, triglycerides
Full text at PDF, 316Kb. Language: Russian.
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