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

Table 3

Single point energies (in a.u.) of reactants and products of the whole reactions.

Reactants or products	Single point energies
	Gas phase	TBP solvent
HNO3	−280.353196	−280.358935
CH4	−40.406259	−40.406399
n-C6H14	−236.470822	−236.471107
n-C4H9OH	−233.122168	−233.126748
c-C6H12	−235.231335	−235.231583
H2O	−76.286534	−76.293025
CH3NO2	−244.516677	−244.523768
CH3(CH2)5NO2	−440.590342	−440.596577
CH3CH(NO2)(CH2)3CH3	−440.596533	−440.602475
CH3CH2CH(NO2)(CH2)2CH3	−440.597671	−440.603322
n-C4H9ONO2	−437.199490	−437.204375
c-C6H11NO2	−439.392001	−439.397493