%0 Journal Article %1 Sarper.2006b %A Sarper, Orkan %A Bulak, Ece %A Kaim, Wolfgang %A Varnali, Tereza. %D 2006 %J Journal of Molecular Structure: THEOCHEM %K DFT complex dinuclear glyoxal imidazolyl ligand methyl mononuclear %N 1-3 %P 35--42 %R 10.1016/j.theochem.2006.06.039 %T A DFT based assessment of coordination modes of the bis(1-methyl-2-imidazolyl)glyoxal ligand in mononuclear and dinuclear complexes %V 773 %X The ligand bis(1-methyl-2-imidazolyl)glyoxal (big) was studied by DFT with respect to energy min. conformations in the neutral, cation and anion radical states. Coordination alternatives involving chelate rings of different size were calcd. for the partly exptl. accessible mononuclear complexes of big with AuCl2+, Rh(C5R5)Cl+ and Re(CO)3Cl. Comparative DFT calcns. of various coordination modes for mononuclear, homodinuclear and heterodinuclear complexes of the potentially tetradentate big ligand reveal a preference for seven-membered chelate rings in the mononuclear species and for edge-sharing six-membered chelate rings with anti configuration of the metal-chloride bonds for the dinuclear systems, supporting the exptl. evidence obtained through spectroscopic and electrochem. studies of (μ-big)Re(CO)3Cl2. on SciFinder(R)

@article{Sarper.2006b, abstract = {The ligand bis(1-methyl-2-imidazolyl)glyoxal (big) was studied by DFT with respect to energy min. conformations in the neutral, cation and anion radical states. Coordination alternatives involving chelate rings of different size were calcd. for the partly exptl. accessible mononuclear complexes of big with [AuCl2]+, [Rh(C5R5)Cl]+ and Re(CO)3Cl. Comparative DFT calcns. of various coordination modes for mononuclear, homodinuclear and heterodinuclear complexes of the potentially tetradentate big ligand reveal a preference for seven-membered chelate rings in the mononuclear species and for edge-sharing six-membered chelate rings with anti configuration of the metal-chloride bonds for the dinuclear systems, supporting the exptl. evidence obtained through spectroscopic and electrochem. studies of {(μ-big)[Re(CO)3Cl]2}. [on SciFinder(R)]}, added-at = {2022-06-15T11:26:56.000+0200}, author = {Sarper, Orkan and Bulak, Ece and Kaim, Wolfgang and Varnali, Tereza.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/28e2d23447faea484a543a9344446d20b/huebleriac}, doi = {10.1016/j.theochem.2006.06.039}, interhash = {2d1d37ee6162ffb706eb99eac1d725cd}, intrahash = {8e2d23447faea484a543a9344446d20b}, issn = {0166-1280}, journal = {Journal of Molecular Structure: THEOCHEM}, keywords = {DFT complex dinuclear glyoxal imidazolyl ligand methyl mononuclear}, number = {1-3}, pages = {35--42}, timestamp = {2022-06-15T09:26:56.000+0200}, title = {A DFT based assessment of coordination modes of the bis(1-methyl-2-imidazolyl)glyoxal ligand in mononuclear and dinuclear complexes}, volume = 773, year = 2006 }