Using the OPBE/TZVP method and Gaussian09 program , the basic parameters of the molecular structure of 1 2 - membered macrocyclic chelant , 1,4,7,10-tetraazacyclododecatrien-1,3,8-tetrathione-5,6,11,12 which is 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 some lesser deviation of macrocycle from coplanarity than any metalchelates formed by it ; an exclusions are only Co(II) and Ni(II) chelates where this macrocyle is practically plane.
молекулярная структура, хелант, металлохелат, DFT, 1,4,7,10-тетраазациклододекатриен-1,3,8-тетратион-5,6,11,12, molecular structure, chelant, metalchelate, DFT, 1,4,7,10-tetraazacyclododecatrien-1,3,8-tetrathione-5,6,11,12.
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