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Structure, aromaticity, relative stability, and conformational flexibility of nitro and amino substituted monoheterocyclic analogous of benzene were studied by ab initio quantum-chemical method at MP2/aug-cc-pvDZ level of theory. Amino derivatives were found to be slightly less aromatic than nitro derivatives. Strong push–pull interactions were found in α- and γ-aminochalcogenopyrylium cations and,...
Geometrical parameters, aromaticity, and conformational flexibility of the set of polysubstituted benzenes with different number and position of nitro and amino groups were calculated at the MP2/cc-pvdz level of theory. The key factor for structural and energetic changes has been identified. This is related to the presence of nitro and amino groups in vicinal positions that forms strong intramolecular...
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