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DFT calculation of molecular structures of Al<inf>2</inf>Fe<inf>3</inf> and Al<inf>2</inf>Cu<inf>3</inf> heterobinuclear clusters

Mikhailov O.; Chachkov D. (2018)

© 2018, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where ...
Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods

Unknown author (2018)

© 2017 Elsevier B.V. Charge state studies of compounds [Mo3S4(tu)8(H2O)]Cl4·4H2O (1), [Mo3S4Cl3(dbbpy)3]Cl·5H2O (2), [Mo3S4(CuCl)Cl3(dbbpy)3][CuCl2] (3), containing {Mo3S4}4+ and {Mo3CuS4}5+ cluster cores bearing terminal ...
Quantum-chemical calculation of molecular structures of Al<inf>2</inf>Mn<inf>3</inf> and Al<inf>2</inf>Zn<inf>3</inf> clusters by using DFT method

Mikhailov O.; Chachkov D. (2019)

© 2019, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where ...
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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Browsing by Subject "DFT method"

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