[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes

Table 2

Reaction energies of the final products involving various olefins. All energies are measured in kcal mol⁻¹.

Olefin/substituent	Cobalt	Rhodium	Iridium
Ethylene	−20.8	−12.6	−19.9
Propene	−20.2	−12.0	−19.1
Transbutene	−20.3	−11.5	−19.3
2,3-Dimethyl-2-butene	−22.1	−13.3	−20.2
Ethenol	−22.4	−13.3	−20.9
Aminoethene	−16.4	−7.7	−14.7
Vinyl fluoride	−17.6	−8.9	−16.5
Acrylonitrile	−12.4	−3.3	−10.4
3,3,3-Trifluoro-1-propene	−17.5	−8.5	−15.8
Cyclobutene	−26.4	−18.6	−25.7
Cyclopentene	−21.1	−12.8	−20.0
2-Cyclohexenone	−10.5	−3.3	−9.9
2-Norbonene	−29.4	−20.9	−28.2