Carbon monoxide-releasing properties and DFT/TDDFT analysis of [Mn(CO)(3)(bpy)L]PF6 type novel manganese complexes

Ustun E., Koc S., DEMIR S., ÖZDEMİR İ.

JOURNAL OF ORGANOMETALLIC CHEMISTRY, ss.16-22, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası:
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.jorganchem.2016.05.001
  • Dergi Adı: JOURNAL OF ORGANOMETALLIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.16-22
  • Anahtar Kelimeler: CO-releasing molecules, Photocorms, Imidazoline, Manganese, DFT/TDDFT, Metal carbonyl complexes, METAL-CARBONYLS, BASIS-SETS, CO-RMS, MOLECULES, LIGANDS, DERIVATIVES, STABILITY, TOXICITY, DESIGN, MO
  • İnönü Üniversitesi Adresli: Evet

Özet

Novel manganese(I) carbonyl complexes of the general formula [Mn(CO)(3)(bpy)L]PF6 (bpy = 2,2-bipyridyl, L = N-(2-methylbenzyl)imidazoline, N-(3-methylbenzyl)imidazoline, N-(4-methylbenzyl)imidazoline, N-(2,4,6-trimethylbenzyl)imidazoline) were synthesized and characterized by analytical (LC-MS spectrometry and elemental analysis) and spectroscopic (H-1 NMR, C-13 NMR, cosy2D-NMR, infrared) methods. The CO-releasing properties of these complexes were investigated with myoglobin assay. The DFT/TDDFT calculations were made by ORCA package program with both BP86 and B3LYP functionals. (C) 2016 Elsevier B.V. All rights reserved.