OB OSOBENNOSTYAH MOLEKULYARNYH STRUKTUR POLIAZAMAKROCIKLICHESKIH LIGANDOV I IH IZMENENII PRI KOORDINACII S IONAMI 3
D-ELEMENTOV PO DANNYM KVANTOVO-HIMICHESKOGO RASCHETA METODOM FUNKCIONALA PLOTNOSTI. IV. 1,4,8,11-TETRAAZACIKLOTETRADEKANTETRATION-2,3,9,10, VOZNIKAYUSCHIY PRI «SAMOSBORKE» METALLOHELATOV V SISTEMAH ION M(II) 3
D-ELEMENTA – ETANDITIOAMID– PROPANDIOL-1,3 S POSLEDUYUSCHIM IH DEMETALLIROVANIEM
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, 1,4,8,11-тетраазациклотетрадекантетратион-2,3,9,10., molecular structure, chelant, metalchelate, DFT, 1,4,8,11-tetraazacyclotetradecanetetrathione-2,3,9,10.
Abstract (English):
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 14-membered macrocyclic chelant 1,4,8,11-tetrazacyclotetradecanetetrathione-2,3,9,10 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 the above chelant is characterized by some large distortion of the macrocycle (deviation from coplanarity) than any of them formed by the above coordination compounds.
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 14-membered macrocyclic chelant 1,4,8,11-tetrazacyclotetradecanetetrathione-2,3,9,10 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 the above chelant is characterized by some large distortion of the macrocycle (deviation from coplanarity) than any of them formed by the above coordination compounds.
Keywords:
молекулярная структура, хелант, металлохелат, DFT, 1,4,8,11-тетраазациклотетрадекантетратион-2,3,9,10., molecular structure, chelant, metalchelate, DFT, 1,4,8,11-tetraazacyclotetradecanetetrathione-2,3,9,10.
молекулярная структура, хелант, металлохелат, DFT, 1,4,8,11-тетраазациклотетрадекантетратион-2,3,9,10., molecular structure, chelant, metalchelate, DFT, 1,4,8,11-tetraazacyclotetradecanetetrathione-2,3,9,10.
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