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ISSN 1998-9539

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Theoretical Studies

DFT B3LYP Quantum-Chemical Calculation of Molecular Structures of (6.6.6)Macrotricyclic MII Complexes with (N,N,N,N)-Coordinating Ligand Formed in the MII–Hydrazinomethanethiohydrazide–Propanone Triple Systems

Denis V. Chachkovb and Oleg V. Mikhailova@

 

aKazan State Technological University, 420015 Kazan, Russia

bKazan Branch of Interdepartmental Super-Computer Center of RAS, 420008 Kazan, Russia

 

@Corresponding author E-mail: ovm@kstu.ru

 

DOI: 10.6060/mhc2010.2-3.171

 

DFT B3LYP Calculation of Molecular Structures of (5.6.5.6) Macrotetracyclic FeIII and CoIII Complexes with 14-Membered Tetraazacyclic Ligand

Denis V. Chachkovb and Oleg V. Mikhailova@

 

aKazan State Technological University, 420015 Kazan, Russia

bKazan Branch of Joint Super-Computer Center of RAS, 420008 Kazan, Russia,

 

@Corresponding author E-mail: ovm@kstu.ru

 

DOI: 10.6060/mhc2010.2-3.167

 

Quantum-Chemical Calculations of (5.6.5)Macrotricyclic Complexes in Some MII – (N,S)-Ambidentate Ligson – (O)-Ligson Triple Systems

Denis V. Chachkovb and Oleg V. Mikhailova@

 

aKazan State Technological University, 420015 Kazan, Russia

bSuper-Computer Center of KSC RAS, 420008 Kazan, Russia

 

@Corresponding author E-mail: ovm@kstu.ru

 

DOI: 10.6060/mhc2010.2-3.161