Ion [C5H5O]+ formation in the electron-impact mass spectra of 4-substituted N-(2-furylmethyl)anilines. Relative abundance prediction ability of the DFT calculations

Add time:07/18/2019    Source:sciencedirect.com

Six 4-substituted N-(2-furylmethyl)anilines have been studied by electron ionization (EI) mass spectrometry. The heterolytic dissociation of the C–N bond of the molecular ions was proposed as the route to the main fragment ion in the mass spectra, [C5H5O]+ (m/z=81). Reaction energies for this process were calculated at UB3LYP/6-31G(d,p) and UHF/6-31G(d,p) levels of theory. DFT calculations produced reaction energy values that showed very good correlation with the logarithms of the peak intensity ratios for the [C5H5O]+ and [M]+ ions. Linear regression yielded an equation, which could be used to calculate the intensity ratio [C5H5O]+/[M]+, with an error <10%, from both the analogous ratio in a known mass spectrum and theoretical reaction energies.

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