Beilstein Arch. 2020, 2020113. https://doi.org/10.3762/bxiv.2020.113.v1
Published 05 Oct 2020
For the toluidine isomers, the amino group acidity represents a characteristic feature of these compounds in their electric neutral state. The CH acidity of methyl group is hidden under NH acidity. As demonstrated by theoretical calculations based on the quantum chemistry composite method G4 and Density functional theory, the transformation of toluidines into their mono- and bi-oxidised states significantly increases the acidity of methyl group. This study indicates that the presence or absence of these deprotonated species in reaction mixture will determine the CN or CC coupling toluidine products
Keywords: Acidity of Oxidized States; Isodesmic Reaction; pKa; Anilinium Ion; M062X
| Format: DOCX | Size: 314.4 KB | Download |
When a peer-reviewed version of this preprint is available, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information:
Lukes, V.; Hartmann, H. Beilstein Arch. 2020, 2020113. doi:10.3762/bxiv.2020.113.v1
Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window below.
Citation data in RIS format can be imported by all major citation management software, including EndNote, ProCite, RefWorks, and
Zotero.
© 2020 Lukes and Hartmann; licensee Beilstein-Institut.
This is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0). Please note that the reuse, redistribution and reproduction in particular requires that the authors and source are credited.
The license is subject to the Beilstein Archives terms and conditions: (https://www.beilstein-archives.org/xiv/terms)
