Quantum-chemical study of aminoacetic acid cyclic dimers

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Kutzhanova, A.F. Kurmanova-4.pdf (966.63 KB)

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2016-12-30

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Вестник Карагандинского университета

Abstract

Cyclic dimers of aminoacetic acid were investigated by ab initio UHF 3–21G method using the Gaussian-2009 program. Four types of aminoacetic acid cyclic dimers were registered by quantum-chemical method. Comparative analysis of geometry, charge and energy parameters of aminoacetic acid dimers and individual molecule was performed. Complexation energy of studied dimers was estimated.

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quantum chemical calculations, ab initio UHF 3–21G, hydrogen bond, aminoacetic acid, glycine, dimers, associates, cyclic complexes by hydrogen bonding, geometric and energy parameters, charge distribution, complexation energy, hydrogen bond energy

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https://rep.buketov.edu.kz/handle/data/1169

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4(84)/2016-Химия

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