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

Denis V. Chachkov^b and Oleg V. Mikhailov^a@

^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

Using DFT B3LYP method with 6-31G(d) basic set and Gaussian 98 program, a calculation of geometric parameters of molecular structure of heteroligand Fe^III and Co^III 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 M^III– 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.

References:

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