Journal of Chemistry

Research Article

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

Table 4

The rate constants K (TS1, TS2 in K s‒1 and the others in mol−1·L·s−1) of reactions involved in the red oil system at 298 K in the gas phase or TBP solvent.
Transition statesRate constants
Gas phaseTBP solvent
TS11.07 × 10−371.52 × 10−35
TS27.65 × 10−304.19 × 10−27
TS39.28 × 10−198.23 × 10−15
TS43.71 × 10−162.43 × 10−15
TS51.08 × 10−36.46 × 10−2
TS6a3.13 × 10−143.13 × 10−14
TS6b6.58 × 10−125.41 × 10−11
TS6c3.48 × 10−122.87 × 10−11
TS7a0.349.08
TS7b40.657.47 × 102
TS7c33.771.35 × 103
TS82.66 × 10−121.32 × 10−12
TS91.21 × 1031.70 × 104
TS103.63 × 1045.58 × 105