Email this article DFT analysis of molecular structure of 14-membered tetraaza-, dioxotetraaza-, and hexaazamacroheterocyclic ligands and their metal complexes
- Authors: Mikhailov O.V.1, Chachkov D.V.2
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Affiliations:
- Kazan National Research Technological University
- Kazan Branch of Joint Supercomputer Center of Russian Academy of Sciences
- Issue: Vol 86, No 5 (2016)
- Pages: 1102-1107
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/214987
- DOI: https://doi.org/10.1134/S1070363216050200
- ID: 214987
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Abstract
The structure of 14-membered macrocyclic chelants 1,4,8,11-tetraazacyclotetradecane-2,3,9,10-tetrathione, 1,3,6,8,10,13-hexaazacyclotetradecane-4,5,11,12-tetrathione, and 1,8-dioxa-3,6,10,13-tetraaza-cyclotetradecane- 4,5,11,12-tetrathione as well as their complexes with M(II) metals (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) has been simulated using OPBE/TZVP density functional method.
About the authors
O. V. Mikhailov
Kazan National Research Technological University
Author for correspondence.
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015
D. V. Chachkov
Kazan Branch of Joint Supercomputer Center of Russian Academy of Sciences
Email: olegmkhlv@gmail.com
Russian Federation, Kazan, Tatarstan
