quantum chemical calculations

Reactions of 4-oxobutanoic acids as well as their cyclic analogues 3H-furan-2-ones with 1,3-binucleophilic reagent (2-aminophenyl) methanol lead to the formation of 1-R-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazines and 3a-R-2,3,3a-trihydro-5H-benzo[d]pyrrolo[2,1-b][1,3]oxazin1-ones, respectively. Quantum-chemical calculations of the Fukui reactivity indices and local hardness have substantiated the mechanisms of the reactions carried out.

The onе-pot interaction of C-aminotetrazole, cyclohexanone and o-R-benzaldehydes (in contrast to unsubstituted benzaldehyde benzaldehyde) leads to the formation of additionally linear tetrazohexahydroquinazolines, their isomers with an angular articulation of the rings. The appearance of isomers with angular articulation of the rings can be explained by the total influence of the spatial and electronic effects, and the influence of the low-energy interaction by the type of hydrogen binding NH ··R (VVS) can not be ruled out.