Theoretical Investigations of Metal Ion Complexes with Polymer Ligands Based on Glycidyl Ethers of 3,5,7,3’,4’-Pentahydroxyflavone

Computer simulation in the chemical technology and engineering
4th International Scientific Conference «Chemical Technology and Engineering»: Proceedings – June 26–29th, 2023, Lviv, Ukraine – Lviv: Lviv Polytechnic National University, 2023, pp. 58–61


First and Last Name Academic degree E-mail Affiliation
Anastasiia Dunaieva No dunaeva2010 [at] National Technical University «Kharkiv Polytechnic Institute»
Kharkiv, Ukraine
Oleksii Vashchenko No alexwaschtsch [at] V.N. Karazin Kharkiv National University
Kharkiv, Ukraine
Dmytro Mishurov Ph.D. mda1975 [at] National Technical University «Kharkiv Polytechnic Institute»
Kharkiv, Ukraine
V.N. Karazin Kharkiv National University
Kharkiv, Ukraine
Alexander Roshal Sc.D. alexandrerochal [at] V.N. Karazin Kharkiv National University
Kharkiv, Ukraine

I and my co-authors (if any) authorize the use of the Paper in accordance with the Creative Commons CC BY license

First published on this website: 29.03.2023 - 20:05

The paper has been devoted to the quantum-chemical prediction formation of polymer complexes based on glycidyl ethers of quercetin with some metal ions. Based on the calculated quantum chemical calculations with semi-empirical PM3 method, the heats of formation and the geometric parameters of the chelate complexes were predicted.

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