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Theoretical Studies on the Photoinduced Rearrangement Mechanism of α-Santonin

✍ Scribed by Dr. Xing Chen; Dr. Zilvinas Rinkevicius; Prof. Yi Luo; Prof. Hans Ågren; Prof. Zexing Cao

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
547 KB
Volume
13
Category
Article
ISSN
1439-4235

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## Abstract The acetylene → carbene rearrangement of three model __a__‐alkynones, namely propynal (**1a**), 2‐butynal (**1b**) and butynone (**1c**) is studied by __ab initio__ double‐zeta, double‐zeta plus polarization and double‐zeta plus self‐consistent electron pairs calculations. Transition st