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

摘要

Mixed-ligand Pt(II) complexes containing pyrazine (C4N2H4, pz) and dibenzyl sulfoxide [C_6H_5CH_2)_2SO, DBzSO] ligands have been studied using density functional theory (DFT) methods with a particular emphasis on the theoretical ~1 H-NMR spectra of the methylene protons. The DFT optimization calculations on Pt(DBzSO)Cl_2(pz) and {Pt(DBzSO)Cl_2}_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)Cl_2 were smaller than those for cis-Pt(DBzSO)(pz)Cl_2 and the calculation results appear to be reasonable. The ~1H-NMR spectra of the methylene protons of cis- and trans-{Pt(DBzSO)Cl_2}2(pz) indicate that these two structures have high symmetry.