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A Computational Study of the Cycloaddition of Thiobenzophenone S -Methylide to Thiobenzophenone

✍ Scribed by Sustmann, Reiner; Sicking, Willi; Huisgen, Rolf

Book ID
126890551
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
225 KB
Volume
125
Category
Article
ISSN
0002-7863

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Cycloadditions and Methylene Transfer in
Cycloadditions and Methylene Transfer in Reactions of Substituted Thiocarbonyl S-Methylides with Thiobenzophenone: A Computational Study
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## Abstract Regiochemistry and methylene transfer reactions in cycloadditions of aliphatic thiocarbonyl __S__‐methylides and thiobenzophenone are analyzed by ab initio [(U)HF/3‐21G\*] and DFT calculations [(U)B3LYP/6‐31G\*//(U)HF/3‐21G\* and (U)B3LYP/6‐31G\*]. The formation of regioisomeric 1,3‐dit

Cover Picture: Cycloadditions and Methyl
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## Abstract **The cover picture shows** the potential energy diagram of methylene transfer from 4,4,5,5‐tetramethylcyclopentanethione __S__‐methylide to thiobenzophenone via a biradical intermediate which wins over a possible formation of regioisomeric cycloadducts. Methylene transfer reactions tog