A new Pd(II)-Hydrazide-Triphenylphosphine complex: Synthesis, crystal structure, spectroscopic characterization and theoretical calculations

Dikmen G., Unver H.

JOURNAL OF MOLECULAR STRUCTURE, vol.1225, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1225
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2020.129139
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Palladium, X-ray, Spectroscopic characterization, DFT, MOLECULAR-STRUCTURE, ACID, DFT
  • Eskisehir Osmangazi University Affiliated: Yes

Abstract

A new palladium(II) complex, [Pd(PPh3)(4-NO2-BZH)Cl-2], bearing 4-Nitrobenzhydrazide and triphenylphosphine ligands has been synthesized and mainly characterized with single crystal X-ray diffraction analysis, FT-IR, Raman and NMR spectroscopic methods. Theoretical calculations were performed to explain chemical structure and vibrational properties. The geometric optimization, vibrational wavenumbers and chemical shift values of the title compound were investigated using the DFT/B3LYP method, 6-311G ++(d,p) and LanL2DZ level of theory. An agreement between the experimental and the theoretical results was observed. The high chemical reactivity of the title compound was theoretically examined by calculating the chemical potential, electrophilicity index, chemical hardness and global electrophilicity index. (C) 2020 Elsevier B.V. All rights reserved.