OB OSOBENNOSTYAH MOLEKULYARNYH STRUKTUR POLIAZAMAKROCIKLICHESKIH LIGANDOV I IH IZMENENII PRI KOORDINACII S IONAMI 3
D-ELEMENTOV PO DANNYM KVANTOVO-HIMICHESKOGO RASCHETA METODOM FUNKCIONALA PLOTNOSTI. VIII. 4,5,9,10-TETRAMETIL-1,3,6,8-TETRAAZACIKLODEKADIEN-5,8-DIIMIN-2,7, OBRAZUYUSCHIYSYA PRI «SAMOSBORKE» METALLOHELATOV V SISTEMAH ION M(II) 3
D-ELEMENTA–AMINOMETANAMIDIN– BUTANDION-2,3 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, 4,5,9,10-тетраметил-1,3,6,8-тетраазациклодекадиен-5,8-диимин-2,7, molecular structure, chelant, metalchelate, DFT, 4,5,9,10-tetramethyl-1,3,6,8-tetrazacyclodecadien-5,8-diimin-2,7
Abstract (English):
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 1 0 - membered macrocyclic chelant , 4,5,9,10-tetramethyl-1,3,6,8-tetrazacyclodecadien-5,8-diimin-2,7 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 in the Mn ( II ), Fe ( II ), Co ( II ) and Ni ( II )chelates, macrocycle has lesser deviation from co-planarity than macrocycle in the chelant whereas in the Cr(II), Cu(II) and Zn(II) chelates, has more deviation.
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 1 0 - membered macrocyclic chelant , 4,5,9,10-tetramethyl-1,3,6,8-tetrazacyclodecadien-5,8-diimin-2,7 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 in the Mn ( II ), Fe ( II ), Co ( II ) and Ni ( II )chelates, macrocycle has lesser deviation from co-planarity than macrocycle in the chelant whereas in the Cr(II), Cu(II) and Zn(II) chelates, has more deviation.
Keywords:
молекулярная структура, хелант, металлохелат, DFT, 4,5,9,10-тетраметил-1,3,6,8-тетраазациклодекадиен-5,8-диимин-2,7, molecular structure, chelant, metalchelate, DFT, 4,5,9,10-tetramethyl-1,3,6,8-tetrazacyclodecadien-5,8-diimin-2,7
молекулярная структура, хелант, металлохелат, DFT, 4,5,9,10-тетраметил-1,3,6,8-тетраазациклодекадиен-5,8-диимин-2,7, molecular structure, chelant, metalchelate, DFT, 4,5,9,10-tetramethyl-1,3,6,8-tetrazacyclodecadien-5,8-diimin-2,7
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