Theoretical Study on the Mechanism for the Formation of Nitro Compounds in Red Oil

Table 1

Activation free energies (in kJ/mol) of reactions between ·NO₂ radical and alkanes or butanol in different pathways.

Reactants
R4	172.94	151.92	165.91
R6a	161.77	140.93	144.20
R6b	148.81	128.72	127.67
R6c	150.20	129.26	130.14
R8	147.08	129.92	141.41
R10	60.01	37.83	39.46

Subscripts a, b, and c in ∆G^≠ denote the products of trans-HONO, cis-HONO, and HNO₂, respectively.