Using the OPBE/TZVP method and Gaussian09 program, the basic parameters of the molecular structure of 14-membered macrocyclic chelant, 1,4,8,11-tetrazacyclotetradecadien-1,7-tetrathione-2,3,9,10 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 all metalchelates under examination, 14-membered macrocycle has lesser deviation from co-planarity than similar macrocycle in the chelant.
молекулярная структура, хелант, металлохелат, DFT, 1,4,8,11-тетраазациклотетрадекадиен-1,7-тетратион-2,3,9,10, molecular structure, chelant, metalchelate, DFT, 1,4,8,11-tetrazacyclotetradecadien-1,7-tetrathione-2,3,9,10
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