An ab inito study on the 1,3-dipolar cycloaddition of C-methyl nitron and acrylonitrile

The 1,3-dipolar cycloaddition reaction of C-methyl nitron and acrylonitrile has been calculated at MP2/6-31G(d) levels by using ab initio molecular or bital theory, This reaction can lead to four products of endo-4,exo-4,endo- 5 and exo-5 and the energy barriers of four reactions are 20, 2.26, 0.4.4 a nd 8.4 kJ/mol respectively, Three H-bond complexes were produced first when C-methyl nitron approaching to Acrylonitril, and their relative energies a re -33.1, -45.8 and -28.8 kJ/mol. These H-bond complexes lead to four diffe rent transition states and produce four different products.