ABSTRACT
NMR 1H and 13C spectra of tert-butyl hydroperoxide ((CH3)3COOH) in acetonitrile-d3 (CD3CN), chloroform-d (CDCl3), and dimethyl sulfoxide-d6 (DMSO-d6) have been investigated by the NMR method. The calculation of magnetic shielding tensors and chemical shifts for 1H, 17O, and 13C nuclei of the (CH3)3COOH molecule in the approximation of an isolated particle and considering the influence of the solvent in the framework of the continuum polarization model was carried out. Comparative analysis of experimental and computer NMR spectroscopy results revealed that the gauge-including atomic orbital (GIAO) method with MP2/6-31G (d,p) level of theory and the PCM approach can be used to estimate the parameters of NMR 1H and 13C spectra of (CH3)3COOH.
