A theoretical insight for solvent effect on myoglobin assay of W(CO)(4)L-2 type novel complexes with DFT/TDDFT

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 NM...

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Bibliographic Details
Main Authors: Ustun, Elvan, Demir, Serpil, Coskun, Feyzullah, Kaloglu, Murat, Sahin, Onur, Buyukgungor, Orhan, Ozdemir, Ismail
Format: Article in Journal/Newspaper
Language:unknown
Published: 2016
Subjects:
Orca
Online Access:https://aperta.ulakbim.gov.tr/record/53183
Description
Summary: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.

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