Using the method of DFT B3LYP 6-31G (d) 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) metal chelates ( M = Mn, Fe, Co, Ni, Cu, Zn ) have been identified. It has been noted that the above chelant is characterized by noticeably large distortion of the macrocycle (deviation from coplanarity) than any of them formed by the above coordination compounds.
молекулярная структура, хелант, металлохелат, DFT, 1,8-диокса-3,6,10,13-тетраазациклотетрадекан-тетратион-4,5,11,12., molecular structure, chelant, metalchelate, DFT, 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12.
1. O.V. Mikhailov, D.V. Chachkov, Macroheterocycles, 2,-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. Gaussian 09, Revision A.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian, Inc., Wallingford CT, 2009
