Structural Changes in Macrocycles of Tetrathio-Substituted 1,8-Dioxa-, 1,8-Dithia-3,6,10,13-Tetraazacyclotetradecane and 1,3,5,8,10,12-Hexaazacyclotetradecane upon the Complexation with 3d M(II) Ions according to Density Functional Theory Calculations
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DOI: 10.1134/s0036023619040144
Abstract: Quantum-chemical DFT OPBE/TZVP method with the Gaussian09 program package have been used to calculate bond angles in the macrocycles of 1,8-dioxa-3,6,10,13-tetraazacyclotetradecanetetrathione-4,5,11,12, 1,8-dithia-3,6,10,13-tetraazacyclotetradecanetetrathione-4,5,11,12, and 1,3,5,8,10,12-hexaazacyclotetradecanetetrathione-6,7,13,14 and their complexes with Cr(II), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and… read more here.
Keywords: dithia; macrocycles tetrathio; changes macrocycles; upon complexation ... See more keywords