Тurovskiy N.A., Raksha E.V., Berestneva Yu.V. NMR 13C Spectra of the 1,1,3-Trimethyl-3-(4-Methylphenyl)Butyl Hydroperoxide in Various Solvents: Molecular Modeling

NMR 13C SPECTRA OF THE 1,1,3-TRIMETHYL-3-(4-METHYLPHENYL)BUTYL HYDROPEROXIDE IN VARIOUS SOLVENTS: MOLECULAR MODELING

Nikolay Antonovich Тurovskiy

Candidate of Chemical Sciences, Associate Professor,

Department of Physical Chemistry,

Donetsk National University

This email address is being protected from spambots. You need JavaScript enabled to view it.

Universitetskaya St., 24, 83055 Donetsk, Ukraine

Elena Vladimirovna Raksha

Candidate of Chemical Sciences,

Associate Professor of Physical Chemistry,

Donetsk National University

This email address is being protected from spambots. You need JavaScript enabled to view it.

Universitetskaya St., 24, 83055 Donetsk, Ukraine

Yuliya Vasilyevna Berestneva

Postgraduate Student,

Department of Physical Chemistry,

Donetsk National University

This email address is being protected from spambots. You need JavaScript enabled to view it.

Universitetskaya St., 24, 83055 Donetsk, Ukraine

Abstract. GIAO-calculated NMR 13C chemical shifts as obtained at various computational levels are reported for the 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide. The data are compared with experimental solution data in chloroform-d, acetonitrile-d3, and DMSO-d6, focusing on the agreement with spectral patterns and spectral trends. Calculation of magnetic shielding tensors and chemical shifts for 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 MP2/6-31G(d,p) level of theory and the PCM approach can be used to estimate the NMR 13C chemical shifts of the 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide.

Key words: NMR spectroscopy, 1,1,3-trimethyl-3-(4-methylphenyl)butyl hydroperoxide, chemical shift, magnetic shielding constant, GIAO, molecular modeling.

Creative Commons License
NMR 13C Spectra of the 1,1,3-Trimethyl-3-(4-Methylphenyl)Butyl Hydroperoxide in Various Solvents: Molecular Modeling by Тurovskiy N.A., Raksha E.V., Berestneva Yu.V. is licensed under a Creative Commons Attribution 4.0 International License.

Attachments:
Download this file (Тurovskij_Raksha_Berestneva.pdf) Тurovskij_Raksha_Berestneva.pdf
URL: https://ti.jvolsu.com/index.php/en/component/attachments/download/415
797 DownloadsUpdate this file (Тurovskij_Raksha_Berestneva.pdf)