Synthesis, structural, spectroscopic and DFT study on a palladium(II)-N-heterocyclic carbene complex

FIRINCI R., Gunay M. E., Özdemir N., Dincer M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1146, ss.267-272, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1146
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.molstruc.2017.06.012
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.267-272
  • Anahtar Kelimeler: N-heterocyclic carbene, Crystal structure, Spectroscopy, Density functional theory, N-HETEROCYCLIC CARBENE, DENSITY-FUNCTIONAL THEORY, EFFICIENT IMPLEMENTATION, PALLADIUM COMPLEXES, EXCITATION-ENERGIES, LIGANDS, SOLVENT, PD
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A new palladium complex with N-heterocyclic carbene (NHC) and phosphine ligands was prepared and fully characterized by H-1 NMR, C-13 NMR and P-31 NMR spectroscopies, IR spectroscopy, and X-ray crystallography. The solid-state structure of the complex shows that the metal centre was surrounded by an N -heterocyclic carbene ligand, a phosphorus atom and two bromide ions in a cis-arrangement. Density functional theory (DFT) calculations at the B3LYP/SDD level were also executed for the further explorations of the spectroscopic and structural properties. The obtained theoretical parameters adequately support the experimental findings in general. (C) 2017 Elsevier B.V. All rights reserved.