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Mechanism of the Pummerer Reaction: A Computational Study

✍ Scribed by Patil, Mahendra; Loerbroks, Claudia; Thiel, Walter

Book ID: 120053619
Publisher: American Chemical Society
Year: 2013
Tongue: English
Weight: 234 KB
Volume: 15
Category: Article
ISSN: 1523-7060
DOI: 10.1021/ol400468z

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## Abstract The reactants, products, and transition states of the CH~2~O + NO~2~ reaction on the ground electronic potential energy surface have been searched at both B3LYP/6−311+G(d,p) and MPW1PW91/6−311+G(3df,2p) levels of theory. The forward and reverse barriers are further improved by a modifie