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Singlet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes

Scott, Anthony; Platz, M; Radom, Leo


High-level ab initio calculations at the G3(MP2)//B3-LYP level have been used to study carbomethoxychlorocarbene and related halogenocarbenes and carbonyl carbenes. Initial calculations at the more accurate W1′ level on the subset CH2, HCCl, HCF, CCl2,

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja004236e


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