A Theoretical Insight for Solvent Effect on Myoglobin Assay of W(Co)4L2 Type Novel Complexes With DFT/TDDFT

Abstract

Novel tetracarbonyl complexes of type W(CO)<inf>4</inf>L<inf>2</inf> (L: 4-chlorobenzylimidazoline; 4-methylbenzylimidazoline; 3,5-dimethylbenzylimidazoline; 2,4,6-trimethylbenzylimidazoline; 2,3,5,6- tetramethylbenzylimidazoline) were synthesized. Then newly synthesized novel compounds were characterized by IR, 1H NMR, 13C NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and DFT optimization results of these complexes have been compared with single crystal results. We have investigated the solvent effect on the structure and metal-to-ligand charge transfer (MLCT) transitions with DFT/TDDFT calculations with ORCA package program with BP86 functional. © 2016 Elsevier B.V.