1H NMR spectra of N-methyl-4-tolyl-1-(4-bromonaphthyl)amine and N-phenyl-1-(4-bromonaphthyl)amine: a combined experimental and theoretical study
Theoretical investigations of the conformational properties and <sup>1</sup>H NMR chemical shifts for <em>N</em>-methyl-4-tolyl-1-(4-bromonaphthyl)amine and <em>N</em>-phenyl-1-(4-bromonaphthyl)amine are reported. The calculations were performed at the DFT level (...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Oles Honchar Dnipropetrovsk National University
2014-03-01
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| Series: | Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ |
| Subjects: | |
| Online Access: | http://chemistry.dnu.dp.ua/article/view/22864 |
| Summary: | Theoretical investigations of the conformational properties and <sup>1</sup>H NMR chemical shifts for <em>N</em>-methyl-4-tolyl-1-(4-bromonaphthyl)amine and <em>N</em>-phenyl-1-(4-bromonaphthyl)amine are reported. The calculations were performed at the DFT level (PBE1PBE functional) using magnetically consistent 6-31G<sup>##</sup> and STO<sup>##</sup>-3G<sub>mag</sub> basis sets. Conformational properties of the amines were studied using potential energy surface scanning. Chemical shifts were calculated using the GIAO and CSGT methods and averaged in proportion to the population of the corresponding conformations. Solvent effects (CDCl<sub>3</sub>) were accounted via PCM method. The obtained results allowed to assign the <sup>1</sup>H NMR signals for the naphthalene moiety, which could not be done based on the experimental data alone. |
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| ISSN: | 2306-871X 2313-4984 |