کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404756 | 1501694 | 2016 | 8 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT](/preview/png/1404756.png)
• 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.
Figure optionsDownload as PowerPoint slide
Journal: Journal of Molecular Structure - Volume 1123, 5 November 2016, Pages 433–440