NMR 1H and 13C Spectra of the 1,1,3-Trimethyl-3-(4-Methyl-Phenyl)Butyl Hydroperoxide in Chloroform: Experimental Versus Giao Calculated Data

208NMR ¹H and ¹³C spectra of the 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide in chloroform-d have been investigated. Calculation of magnetic shielding tensors and chemical shifts for ¹H and ¹³C nuclei of the 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide molecule in the approximation of an isolated particle and considering the solvent influence in the framework of the continuum polarization model (PCM) was carried out. Comparative analysis of experimental and computer NMR spectroscopy results revealed that the GIAO method with B3LYP/6–31G (d, p) level of theory and the PCM approach can be used to estimate the NMR ¹H and ¹³C spectra parameters of the 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide.