OB OSOBENNOSTYAH MOLEKULYARNYH STRUKTUR POLIAZAMAKROCIKLICHESKIH LIGANDOV I IH IZMENENII PRI KOORDINACII S IONAMI 3
D-ELEMENTOV PO DANNYM KVANTOVO-HIMICHESKOGO RASCHETA METODOM FUNKCIONALA PLOTNOSTI. II. 5,5,7,12,12,14-GEKSAMETIL-1,4,8,11-TETRAAZACIKLOTETRADEKADIEN-1,7-TETRATION-2,3,9,10, VOZNIKAYUSCHIY PRI TEMPLATNOM SINTEZE METALLOHELATOV V SISTEMAH ION M(II) 3
D-ELEMENTA – ETANDITIOAMID– PROPANON I POSLEDUYUSCHEM IH DEMETALLIROVANII
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, 5,5,7,12,12,14-гексаметил-1,4,8,11-тетраазациклотетрадекадиен-1,7-тетратион-2,3,9,10, molecular structure, chelant, metalchelate DFT, 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,7-tetrathione-2,3,9,10
Abstract (English):
Using the method of DFT OPBE/TZVP and Gaussian09 program , the basic parameters of the molecular structure of 14-membered macrocyclic chelant formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metalchelates (M = Mn, Fe, Co, Ni, Cu, Zn) have been identified. It has been noted that the above chelant characterized by large distortion of the macrocycle deviation from coplanarity; in addition, the deviation from coplanarity in chelates of first four M(II)indicated above, is bigger, in last two ones, is lesser than in the given chelant.
Using the method of DFT OPBE/TZVP and Gaussian09 program , the basic parameters of the molecular structure of 14-membered macrocyclic chelant formed as a result of demetallation containing it in the inner coordination sphere of the M(II) metalchelates (M = Mn, Fe, Co, Ni, Cu, Zn) have been identified. It has been noted that the above chelant characterized by large distortion of the macrocycle deviation from coplanarity; in addition, the deviation from coplanarity in chelates of first four M(II)indicated above, is bigger, in last two ones, is lesser than in the given chelant.
Keywords:
молекулярная структура, хелант, металлохелат, DFT, 5,5,7,12,12,14-гексаметил-1,4,8,11-тетраазациклотетрадекадиен-1,7-тетратион-2,3,9,10, molecular structure, chelant, metalchelate DFT, 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,7-tetrathione-2,3,9,10
молекулярная структура, хелант, металлохелат, DFT, 5,5,7,12,12,14-гексаметил-1,4,8,11-тетраазациклотетрадекадиен-1,7-тетратион-2,3,9,10, molecular structure, chelant, metalchelate DFT, 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,7-tetrathione-2,3,9,10
1. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 13, 9, 40-43 (2010)
2. A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys., 97, 4, 2571-2577 (1992)
3. A. Schaefer, C. Huber, R. Ahlrichs, J. Chem. Phys., 100, 8, 5829-5835 (1994)
4. W.-M. Hoe, A. Cohen, N.C. Handy, Chem. Phys. Lett., 341, 4, 319-328 (2001)
5. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 78, 7, 1396-1397 (1997)
6. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo Tehnologicheskogo Universiteta, 15,3, 11-14 (2012)
7. Gaussian 09, Revision A.01, M.J. Frisch, G.W. Trucks, Gaussian, Inc., Wallingford CT, 2009.
