STUDY OF TERT-BVTYL HYDROPEROXIDE IN SOLUTION

NMR 1H and 13C spectra of tert-butyl hydroperoxide in acetonitrile-d3, chloroform-d and dimethyl sulfoxide-d6 solutions have been studied by the NMR method. The estimation of chemical shifts for 1H and 13C nuclei of the tert-butyl hydroperoxide molecule in the approximation of an isolated particle a...

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Bibliographic Details
Published inJournal of characterization and development of novel materials Vol. 10; no. 2; pp. 121 - 129
Main Authors Turovskij, N A, Berestneva, Yu V, Raksha, E V, Zaikov, G E
Format Journal Article
LanguageEnglish
Published Hauppauge Nova Science Publishers, Inc 01.04.2018
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Summary:NMR 1H and 13C spectra of tert-butyl hydroperoxide in acetonitrile-d3, chloroform-d and dimethyl sulfoxide-d6 solutions have been studied by the NMR method. The estimation of 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 on the base of magnetic shielding tensors calculated by GIAO/MP2/6-31G(d,p) method. 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 in solution.
ISSN:1937-7975