The calculation of the selectivity at the nitration of alkylbenzens in the TFA
The nitration reaction of the alkylbenzenes (MePh, EtPh, n-PrPh, n-BuPh, i-PrPh) in the media of CF<sub>3</sub>COOH was studied. The experimental data on the selectivity of the nitration reaction in TFA was systematized. The σ-complexes of alkylbenzenes with the nitronium cation and the molecules of solvents were calculated applying the quantum chemistry programms (GAMESS/MOPAC). The selectivity inversion of the nitration reaction under solvent action as well as the correlation of position selectivity on steric factors of alkyl substitutes Es<sup>0</sup> has been predicted applying the semi-empirical method AM1. The semi-empirical method (PM3) described the selectivity of the nitration reaction in approximation of localization worse.