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In this paper, DFT computations revealed the mechanisms of the asymmetric catalytic reactions of diisopropylzinc with pyrimidylaldehyde catalyzed by 1- and 2-aza[6]helicenes, which make them effective inductors of the autocatalytic chiral amplification Soai reaction. The generation of chirality takes place through the formation of adducts of aldehyde and helicenes stabilized via non-covalent disperse interactions strictly defining the orientation of the aldehyde molecule in the corresponding transition state.