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DFT B3LYP Calculation of Molecular Structures of ( 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:


DOI: 10.6060/mhc2010.2-3.167


Using DFT B3LYP method with 6-31G(d) basic set and Gaussian 98 program, a calculation of geometric parameters of molecular structure of heteroligand FeIII and CoIII complexes with macrocyclic ligand (1,8-dioxa-3,6,10,13-tetraazacyclotetradecanetetrathione-4,5,11,12) and with N,N,N,N-coordination of donor centres formed as a result of self-assembly processes in the MIII– ethanedithioamide-1,2-methanal triple systems, has been carried out. The bond lengths and angles between various atoms in the each of above-mentioned complexes are presented.


Keywords: Macrocyclic complex, template synthesis, molecular structure, DFT B3LYP method.



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