Browsing by Subject "M(II) ion"

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Quantum-Chemical DFT Calculation of the Molecular Structures of “Template” Heteroligand (6666)Macrotetracyclic 3d M(II) Chelates with a 16-Membered Macrocyclic Ligand and Cl<sup>−</sup> Ions

Chachkov D.; Mikhailov O. (2019)

© 2019, Pleiades Publishing, Ltd. The geometries of (6666)macrotetracyclic Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes with the NNNN coordination of the chelant donor sites, that can form through ...
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

Mikhailov O.; Chachkov D. (2019)

© 2019, Pleiades Publishing, Ltd. 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-tetraazacyclotetradecanetetrat ...

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