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


ÜSTÜN E., Demir S. , Coskun F., KALOĞLU M. , ŞAHİN O., BÜYÜKGÜNGÖR O., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1123, pp.433-440, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1123
  • Publication Date: 2016
  • Doi Number: 10.1016/j.molstruc.2016.07.002
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.433-440

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.