OB OSOBENNOSTYAH MOLEKULYARNYH STRUKTUR POLIAZAMAKROCIKLICHESKIH LIGANDOV I IH IZMENENII PRI KOORDINACII S IONAMI 3
D-ELEMENTOV PO DANNYM KVANTOVO-HIMICHESKOGO RASCHETA METODOM FUNKCIONALA PLOTNOSTI. XII. 7-IMINO-1-OKSA-3,6,8,11-TETRAAZACIKLODODEKANTETRATION-4,5,9,10, OBRAZUYUSCHIYSYA PRI «SAMOSBORKE» METALLOHELATOV V SISTEMAH ION M(II) 3
D-ELEMENTA– 2-AMINO-2-TIOETANTIOVAYA KISLOTA – GUANIDIN – FORMAL'DEGID
Authors:
1.
Kazanskiy filial Mezhvedomstvennogo Superkomp'yuternogo Centra RAN
2.
KNITU
Type:
Article
eLocation:
Status:
Published
Received:
19.04.2023
Accepted:
01.08.2025
Published:
01.08.2025
Subject area:
UDC 541.49
Language:
Russian
Keywords:
молекулярная структура, хелант, металлохелат, DFT, 7-имино-1-окса-3,6,8,11-тетраазациклододекантетратион-4,5,9,10, molecular structure, chelant, metalchelate, DFT, 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10
Abstract (English):
Using the OPBE/TZVP method and Gaussian09 program, the basic parameters of the molecular structure of 12-membered macrocyclic chelant, 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10 which is formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metal chelates (M = Cr, Mn, Fe, Co, Ni, Cu, Zn) have been identified. It has been noted that almost in the all metalchelates under examination (with the exception Zn(II)), 12-membered macrocycle has lesser deviation from co-planarity than similar macrocycle in the chelant.
Using the OPBE/TZVP method and Gaussian09 program, the basic parameters of the molecular structure of 12-membered macrocyclic chelant, 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10 which is formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metal chelates (M = Cr, Mn, Fe, Co, Ni, Cu, Zn) have been identified. It has been noted that almost in the all metalchelates under examination (with the exception Zn(II)), 12-membered macrocycle has lesser deviation from co-planarity than similar macrocycle in the chelant.
Keywords:
молекулярная структура, хелант, металлохелат, DFT, 7-имино-1-окса-3,6,8,11-тетраазациклододекантетратион-4,5,9,10, molecular structure, chelant, metalchelate, DFT, 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10
молекулярная структура, хелант, металлохелат, DFT, 7-имино-1-окса-3,6,8,11-тетраазациклододекантетратион-4,5,9,10, molecular structure, chelant, metalchelate, DFT, 7-imino-1-oxa-3,6,8,11-tetraazacyclododecanetetrathione-4,5,9,10
1. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 16, 20, 12-14 (2013)
2. Gaussian 09, Revision A.01, M.J. Frisch, ..., J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
3. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 15, 22, 7-9 (2012)
4. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 16, 7, 42-43 (2012)
