Elektrónová štruktúra komplexov prechodných kovov

Zodpovedný riešiteľ: Breza Martin
Identifikátor: 3COMPLEX

Anotácia
Optimalizácia geometrie, výpočet elektrónovej štruktúry a z nej vyplývajúcich fyzikálnych a chemických vlastností komplexov prechodných kovov, ktoré sú experimentálne študované na FCHPT STU a spolupracujúcich pracoviskách.

Referencia
1. Gall M., Breza M.: QTAIM study of transition metal complexes with cyclophosphazene-based multisite ligands II. Cobalt(II) complexes. Polyhedron 31(1), 570-574 (2012)
2. Šoralová S., Breza M.: DFT study of magnetic coupling in bis(pyridine-2-carboxylate)-copper(II) polymorphs. Solid State Commun. 151(24), 1920–1923 (2011)
3. Arion V. B., Rapta P., Telser J., Shova S. S., Breza M., Lušpai K., Kožíšek J.: Syntheses, Electronic Structures, and EPR/UV-Vis-NIR Spectroelectrochemistry of Nickel(II), Copper(II), and Zinc(II) Complexes with a Tetradentate Ligand Based on S-Methylisothiosemicarbazide. Inorg. Chem. 50, 2918–2931 (2011)
4. Šoralová S., Breza M., Gróf M.: Quantum-chemical study of transition metal complexes with benzene-1,2-dithiolate. Polyhedron 30(2), 307–314 (2011)
5. Popkov A., Breza M.: Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons of -amino acids used for the preparation of radiopharmaceuticals for positron emission tomography. J. Radioanal. Nucl. Chem. 286, 829–833 (2010)
6. Breza M., Bučinský L. , Šoralová S., Biskupič S.: On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds. Chem. Phys. 368, 14–19 (2010)
7. Šoralová S., Breza M.: DFT study of bis(picolinato-N,O)-copper(II) complex. Polyhedron 29(12), 2440–2444 (2010)








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We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European region development funds, ERDF), for the computational time and resources made available.