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., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1123, ss.433-440, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1123
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.molstruc.2016.07.002
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.433-440
  • İnönü Üniversitesi Adresli: Evet

Özet

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.