Using the OPBE/TZVP method and Gaussian09 program, the basic parameters of the molecular structure of 12-membered macrocyclic chelant, 5,7,9-triimino-1-oxa-3,6,8,11-tetraazacyclododecanedithione-4,10 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) and Co(II) chelates, 12-membered macrocycle has lesser deviation degree from co-planarity than similar macrocycle in the chelant, in Cu(II) and Zn(II) ones – the greater, in the Ni(II) complex these degrees are the same.
молекулярная структура, хелант, металлохелат, DFT, 5,7,9-триимино-1-окса-3,6,8,11-тетраазациклододекандитион-4,10, molecular structure, chelant, metalchelate, DFT, 5,7,9-triimino-1-oxa-3,6,8,11-tetraazacyclododecanedithione-4,10
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