Using the method of DFT B3LYP 6-31G (d) and Gaussian09 program , the key parameters of the molecular structure of 14-membered macrocyclic chelant formed as a result of demetallation of M(II) (M = Mn, Fe, Co, Ni, Cu, Zn) metalchelates containing it in the inner coordination sphere, have been identified. It has been noted that the given chelant as well as its complexes with M(II) indicated above, has practically plane macrocycle and coplanarity degree of this macrocycle does not change practically at demetallation.
молекулярная структура, хелант, металлохелат, DFT, 6,7,13,14-тетраметил-3,10-дитио-1,2,4,5,8,9,11,12-октаазатетрадекатетраен-1,5,7,11., molecular structure, chelant, metalchelate, DFT, 6,7,13,14-tetramethyl-3,10-dithio-1,2,4,5,8,9,11,12-octaazatetradecatetraen-1,5,7,11.
1. O.V. Mikhailov, D.V. Chachkov, Macroheterocycles, 2, 3-4, 271-274 (2009)
2. O.V. Mihaylov, D.V. Chachkov, Vestnik Kazanskogo tehnologicheskogo universiteta, 13, 7, 471-474 (2010)
3. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo tehnologicheskogo universiteta, 14, 18, 13-15 (2011)
4. O.V. Mikhailov, D.V. Chachkov, J. Coord. Chem., 63, 24, 4309-4318 (2010)
5. O.V. Mihaylov, D.V. Chachkov, Zh. neorg. himii, 57, 7, 1056-1061 (2012)
6. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo tehnologicheskogo universiteta, 13, 9, 63-65 (2010)
7. D.V. Chachkov, O.V. Mihaylov, Vestnik Kazanskogo tehnologicheskogo universiteta, 14, 13, 77-81 (2011)
8. 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.
