Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

• O,O′-dibornyl dithiophosphete has been synthesized.
• The compound has been characterized by IR, 1H and 13C NMR spectroscopy.
• DFT/B3LYP results are more compatible with the measured results.

O,O′-dibornyl dithiophosphete has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FT-IR) of the title compound are measured. The molecular geometry, vibrational frequencies, infrared intensities and NMR spectrum of the title compound in the ground state have been calculated by using the density functional theory (DFT) and ab initio Hartree–Fock (HF) methods with the basis set of 6-31G(d). The computed bond lengths and bond angles show the good agreement with the experimental data. Moreover, the vibrational frequencies are calculated and the scaled values have been compared with experimental FT-IR spectra. Assignments of the vibrational modes are made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. The observed and calculated FT-IR and NMR spectra are in good agreement with each other.

O,O′-dibornyl dithiophosphete has been synthesized by the reaction of P2S5 and borneol in toluene.Figure optionsDownload as PowerPoint slide