Using the OPBE/TZVP method and Gaussian09 program, the basic parameters of the molecular structure of 14-membered macrocyclic chelant, 5,11-dithio-1,8-dioxa-3,6,10,13-tetrazacyclotetradecanedione-4,12 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 all metalchelates under examination, 14-membered macrocycle has lesser deviation from co-planarity than similar macrocycle in the chelant.
молекулярная структура, хелант, металлохелат, DFT, 5,11-дитио-1,8-диокса-3,6,10,13-тетраазациклотетрадекандион-4,12, molecular structure, chelant, metalchelate, DFT, 5,11-dithio-1,8-dioxa-3,6,10,13-tetrazacyclotetradecanedione-4,12
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