chapter  8
14 Pages

MOLECULAR MODELING OF THE TERT-BUTYL HYDROPEROXIDE NMR 1H and 13C SPECTRA

ByN. А. Тurovskij, Yu. V. Berestneva, E. V. Raksha, N. I. Vatin, and G. Е. Zaikov

Abstract ................................................................................................. 158 8.1 Introduction .................................................................................. 158 8.2 Experimental ................................................................................ 159 8.3 Results and Discussions ............................................................... 160 8.4 Conclusions .................................................................................. 168 Keywords .............................................................................................. 168 References ............................................................................................. 169

ABSTRACT

NMR 1H and 13C spectra of tert-butyl hydroperoxide in acetonitrile-d3, chloroform-d and dimethyl sulfoxide-d6 have been investigated by the NMR method. The calculation of magnetic shielding tensors and chemical shifts for 1H and 13C nuclei of the tert-butyl hydroperoxide 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 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 tert-butyl hydroperoxide.