Studies of axially chiral atropisomers of an indole-substituted phthalonitrile derivative
A synthesis and theoretical study of 3-(2-methyl-1H-indol-3-yl)-6-nitrophthalonitrile (1) are presented in this study. Structural confirmation of the molecule was achieved using 1H, 13C NMR and mass spectroscopy. The determination of the atropisomer rotational barrier for compound 1 revealed its cla...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2024-12-01
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| Series: | Comptes Rendus. Chimie |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.340/ |
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| Summary: | A synthesis and theoretical study of 3-(2-methyl-1H-indol-3-yl)-6-nitrophthalonitrile (1) are presented in this study. Structural confirmation of the molecule was achieved using 1H, 13C NMR and mass spectroscopy. The determination of the atropisomer rotational barrier for compound 1 revealed its classification as a class 1 atropisomer. Additionally, a comprehensive analysis was conducted, encompassing HOMO–LUMO evaluation of the transition states, examination of their structure, and calculation of the activation energy. |
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| ISSN: | 1878-1543 |