Reaction Mechanisms on [3 + 2] Cycloaddition of Azides with Metal Carbyne Complexes: Significant Effects of Aromaticity, Substituent, and Metal Center.

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ID: 105090
2020
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Abstract
Density functional theory calculations were used to investigate the reaction mechanisms on [3 + 2] cycloaddition reactions of azides with metal carbyne complexes. Our results reveal that the formation of a 1,4-metallatriazole regioisomer is a kinetically favorable process in comparison with the formation of 1,5-metallatriazole. Aromaticity plays an important role in stabilizing the products in these reactions. Further analyses show that the electron-donating ligand on metal centers or the electron-withdrawing group on the azide could accelerate the [3 + 2] cycloaddition reaction. All of these findings could be useful for experimental chemists to develop "click reactions" in organometallic chemistry.
Reference Key
zhu2020reactioninorganic Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Zhu, Qin;Chen, Shuwen;Xu, Fangzhou;Zhu, Jun;
Journal Inorganic chemistry
Year 2020
DOI
10.1021/acs.inorgchem.0c00754
URL
Keywords
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