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

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,...

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Main Authors: Üstün, E., Demi̇r, S., Coşkun, F., Kaloğlu, M., Şahi̇n, O., Büyükgüngör, O., Özdemi̇r, İ.
Language:unknown
Published: 2016
Subjects:
Orca
Online Access:http://hdl.handle.net/11616/36239
id ftinonuuniv:oai:abakus.inonu.edu.tr:11616/36239
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spelling ftinonuuniv:oai:abakus.inonu.edu.tr:11616/36239 2023-05-15T17:53:38+02:00 A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT Üstün, E. Demi̇r, S. Coşkun, F. Kaloğlu, M. Şahi̇n, O. Büyükgüngör, O. Özdemi̇r, İ. 2016 http://hdl.handle.net/11616/36239 unknown 00222860 (ISSN) http://hdl.handle.net/11616/36239 2016 ftinonuuniv 2022-03-28T19:47:06Z 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. © 2016 Elsevier B.V. Other/Unknown Material Orca Unknown
institution Open Polar
collection Unknown
op_collection_id ftinonuuniv
language unknown
description 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. © 2016 Elsevier B.V.
author Üstün, E.
Demi̇r, S.
Coşkun, F.
Kaloğlu, M.
Şahi̇n, O.
Büyükgüngör, O.
Özdemi̇r, İ.
spellingShingle Üstün, E.
Demi̇r, S.
Coşkun, F.
Kaloğlu, M.
Şahi̇n, O.
Büyükgüngör, O.
Özdemi̇r, İ.
A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
author_facet Üstün, E.
Demi̇r, S.
Coşkun, F.
Kaloğlu, M.
Şahi̇n, O.
Büyükgüngör, O.
Özdemi̇r, İ.
author_sort Üstün, E.
title A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
title_short A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
title_full A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
title_fullStr A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
title_full_unstemmed A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
title_sort theoretical insight for solvent effect on myoglobin assay of w(co)4l2 type novel complexes with dft/tddft
publishDate 2016
url http://hdl.handle.net/11616/36239
genre Orca
genre_facet Orca
op_relation 00222860 (ISSN)
http://hdl.handle.net/11616/36239
_version_ 1766161332037484544

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