NMR and theoretical investigation of the keto–enol tautomerism in cyclohexane-1,3-diones
作者： Valdemar Lacerda , Mauricio G. Constantino , Gil Valdo J. da Silva , Álvaro Cunha Neto , Cláudio F. Tormena
DOI: 10.1016/J.MOLSTRUC.2006.05.036
关键词:
摘要: Abstract The keto–enol tautomerization for 4,4-dimethyl-cyclohexane-1,3-dione ( 1 ) and 4-methyl-cyclohexane-1,3-dione 2 was investigated. We observed that one of the possible keto-enolic forms each compound is more stable than other thus preferentially formed in tautomerism. This study supported through NMR analysis, geometry optimization calculations NBO analysis 3 4 5a , b 6a b) .
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