Structures, Theoretical Vibrational Frequency and ¹H-NMR Spectral Analysis of Pyrazine-Dibenzylsulfoxide Platinum(II) Complexes

Abstract:

Mixed-ligand Pt(II) complexes containing pyrazine (C₄N₂H₄, pz) and dibenzyl sulfoxide [C₆H₅CH₂)₂SO, DBzSO] ligands have been studied using density functional theory (DFT) methods with a particular emphasis on the theoretical ¹H-NMR spectra of the methylene protons. The DFT optimization calculations on Pt(DBzSO)Cl₂(pz) and {Pt(DBzSO)Cl₂}₂(pz) predicted the structure parameters, vibrational frequency and ¹H-NMR spectra. Different structures of DBzSO will affect the bond lengths and angles in the complexes, except for the pz ligands. The [shift_{(Pt(II)complex)}-shift_(sulfoxide)] values of trans-Pt(DBzSO)(pz)Cl₂ were smaller than those for cis-Pt(DBzSO)(pz)Cl₂ and the calculation results appear to be reasonable. The ¹H-NMR spectra of the methylene protons of cis- and trans-{Pt(DBzSO)Cl₂}₂(pz) indicate that these two structures have high symmetry.

• Periodical: Advanced Materials Research (Volumes 391-392)
• Pages: 1375-1382
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.391-392.1375
• Online since: December 2011
• Authors: Zheng Ping Wu, Ian S. Butler
• Keywords: ¹HNMR, DFT, Platinum, Pyrazine, Structure, Vibrational Frequency

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