The rearrangement of the cubane radical cation in solution
…, PA Gunchenko, AI Yaroshinsky…
Index: Schreiner, Peter R.; Wittkopp, Alexander; Gunchenko, Pavel A.; Yaroshinsky, Alexander I.; Peleshanko, Sergey A.; Fokin, Andrey A. Chemistry - A European Journal, 2001 , vol. 7, # 13 p. 2739 - 2744
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Citation Number: 15
Abstract
Abstract The rearrangement of the cubane radical cation (1.+) was examined both experimentally (anodic as well as (photo) chemical oxidation of cubane 1 in acetonitrile) and computationally at coupled cluster, DFT, and MP2 [BCCD (T)/cc-pVDZ//B3LYP/6-31G*+ ZPVE as well as BCCD (T)/cc-pVDZ//MP2/6-31G*+ ZPVE] levels of theory. The interconversion of the twelve C 2v degenerate structures of 1.+ is associated with a ...
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