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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Published in | Journal of characterization and development of novel materials Vol. 10; no. 2; pp. 121 - 129 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Hauppauge
Nova Science Publishers, Inc
01.04.2018
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Subjects | |
Online Access | Get full text |
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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. |
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ISSN: | 1937-7975 |