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

Table 2

Activation energies, enthalpies, and free energies (∆E^≠, ∆H^≠, and ∆G^≠ in kJ/mol) of transition states at B3LYP/6-311++G level of theory in the gas phase.

Transition states	∆E^≠	∆H^≠	∆G^≠
TS4	124.77	122.34	151.92
TS5	49.11	45.76	80.78
TS6a	103.07	102.93	140.93
TS6b	88.87	88.88	128.73
TS6c	89.55	89.66	129.26
TS7a	24.41	23.43	66.52
TS7b	10.38	9.07	54.67
TS7c	10.18	8.85	55.13
TS8	90.61	89.45	129.92
TS9	−0.13	−2.72	46.25
TS10	1.65	6.40	37.83