A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT

•Synthesis of novel tungsten complexes.•Analytical and spectroscopic characterization of novel imidazoline substituted tungsten complexes.•DFT/TDDFT analysis of solvent effects on electronic transitions of tungsten carbonyl complexes.

Novel tetracarbonyl complexes of type W(CO)4L2 (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.

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