OB OSOBENNOSTYAH MOLEKULYARNYH STRUKTUR POLIAZAMAKROCIKLICHESKIH LIGANDOV I IH IZMENENII PRI KOORDINACII S IONAMI 3
D-ELEMENTOV PO DANNYM KVANTOVO-HIMICHESKOGO RASCHETA METODOM FUNKCIONALA PLOTNOSTI. VII. «ZHESTKOSTRUKTURNYY» MAKROOKTAAZATETRACIKLICHESKIY LIGAND, VOZNIKAYUSCHIY PRI DEMETALLIROVANII FTALOCIANINOVYH HELATOV M(II) 3
D-ELEMENTOV
Authors:
1.
Kazanskiy filial Mezhvedomstvennogo Superkomp'yuternogo Centra RAN
2.
KNITU
3.
KGASU
Type:
Article
Pages:
from 7
to 8
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, фталоцианин, molecular structure, chelant, metalchelate, DFT, phthalocyanine
Abstract (English):
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 1 6 - membered octaaza macrocyclic chelant phthalocyanine formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metalchelates ( M = Cr, Mn, Fe, Co, Ni, Cu, Zn ) have been identified. It has been noted that the above chelant as well as their metalchelates are strictly plane and any distortion of the 16-membered macrocycle (deviation from coplanarity) does not occur .
Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 1 6 - membered octaaza macrocyclic chelant phthalocyanine formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metalchelates ( M = Cr, Mn, Fe, Co, Ni, Cu, Zn ) have been identified. It has been noted that the above chelant as well as their metalchelates are strictly plane and any distortion of the 16-membered macrocycle (deviation from coplanarity) does not occur .
Keywords:
молекулярная структура, хелант, металлохелат, DFT, фталоцианин, molecular structure, chelant, metalchelate, DFT, phthalocyanine
молекулярная структура, хелант, металлохелат, DFT, фталоцианин, molecular structure, chelant, metalchelate, DFT, phthalocyanine
1. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo tehnologicheskogo universiteta, 13, 9, 63-67 (2010)
2. O.V. Mikhailov, D.V. Chachkov, Herald of Kazan Technol. University, 14, 13, 77-83 (2011)
3. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo tehnologicheskogo universiteta, 14, 15, 17-20 (2011)
4. Gaussian 09, Revision A.01, M.J. Frisch, ..., J. Cioslowski, and D.J. Fox, Gaussian, Inc., Wallingford CT, 2009
5. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 15, 3, 11-14 (2012)
