Calculating curly arrows from ab initio wavefunctions
Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2018-04-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-018-03860-2 |