First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation

• Published in: Journal of molecular modeling 2012-07, Vol.18 (7), p.3243-3253
• Main Authors: Lima, Francisco C. A., Viana, Rommel B., da Silva, Thais T., Wardell, Solange M. S. V., do Filho, Armando P. Nascimento, Carneiro, José Walkimar M., Comar Jr, Moacyr, da Silva, Albérico B. F.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Coordination Complexes - chemistry; Ions - chemistry; Ligands; Macrocyclic Compounds - chemistry; Models, Molecular; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; Transition Elements - chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-011-1323-x

A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([ 20 ]AneN 4 O 4 ) coordinated to Fe 2+ , Co 2+ , Ni 2+ , Ru 2+ , Rh 2+ , and Pd 2+ transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C s symmetry with the metal ions coordinated either to nitrogen ( 1a ) or oxygen atoms ( 1b ). For all the cases performed in this work, 1a was always more stable than 1b . Considering each row it is possible to see that the binding energy increases with the atomic number. The M 2+ cation binding energies increase in the following order: Fe 2+