| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394230 | Computational and Theoretical Chemistry | 2013 | 8 Pages |
Abstract
⺠Regioselectivity of aziridine ring-opening was investigated through DFT. ⺠Regiochemistry is not governed by electrostatic or hard-hard interactions. ⺠FMO theory and the Fukui function were used successfully. ⺠Mulliken population analysis confirmed as inaccurate and strongly base-dependent.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Gilles Berger,