Saeedreza Emamian

[ 1 ] - A competitive Diels-Alder/1, 3-dipolar cycloaddition reaction of1-H-imidazole 3-oxide toward sulfonyl methane. A DFT study on the energetic and regioselectivity

The dual diene/1,3-dipolar character of 1-H-imidazole 3-oxide, HIO 1, allows this compound toparticipate in a competitive Diels-Alder (DA)/1,3-dipolar cycloaddition (13DC) reaction toward C=Sdouble bond of the electro-deficient sulfonyl methane SFM 2. The B3LYP/6-311++G(d,p) calculatedrelative Gibbs free energies indicate that among the studied 13DC and DA reactions, former iscompletely preferr...