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Title: Investigation of Quantum-chemical Properties of Acetylsalicylic Acid
Authors: Syrovaya, Anna Olegovna
Kozub, Svetlana Nikolaevna
Tishakova, Tatyana Stanislavovna
Levashova, Olga Leonidovna
Chalenko, Natalya Nikolaevna
Keywords: Acetylsalicylic acid
Molecular orbitals
Dipole moment
Issue Date: 2017
Publisher: Scholars Research Library
Citation: Investigation of Quantum-chemical Properties of Acetylsalicylic Acid / A. O. Syrovaya, S. N. Kozub, T. S. Tishakova, O. L. Levashova, N. N. Chalenko // Der Pharma Chemica. – 2017. – № 9 (6). – P. 11–14.
Abstract: Quantum chemistry provides a physical insight into the sequences of processes that are the basis of drug action related to the pharmacokinetic and pharmacodynamics’ phases. The results of computation of such quantum-chemical parameters of acetylsalicylic acid as geometrical structure, atomic charges, high occupied and low unoccupied molecular orbital energies, electrostatic potential, total charge density, etc. were analyzed. Installed quantum-chemical properties of acetylsalicylic acid are the basis of the molecular mechanisms of its pharmacological action.
Appears in Collections:Наукові праці. Кафедра медичної та біоорганічної хімії

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