A theoretical insight for solvent effect on myoglobin assay of W(CO)(4)L-2 type novel complexes with DFT/TDDFT
JOURNAL OF MOLECULAR STRUCTURE, vol.1123, pp.433-440, 2016 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 1123
- Publication Date: 2016
- Doi Number: 10.1016/j.molstruc.2016.07.002
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.433-440
- Inonu University Affiliated: Yes
Abstract
Novel tetracarbonyl complexes of type W(CO)(4)L-2 (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, H-1 NMR, C-13 NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and OFT 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 OFT/TDDFT calculations with ORCA package program with BP86 functional. (C) 2016 Elsevier B.V. All rights reserved.