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Using quantum chemical calculations, we report structures, energetic, natural bond analysis, and 14N NQR parameters in ruthenium azirinyl complex isomers (I, II, III). The MPW1PW91 method indicates the most stability for I-isomer. The effects of various donor and acceptor substituents (H, OH, OMe, Me, CCl3, CN, NO2, NO) on the stability, frontier orbitals energies, HOMO–LUMO gap, thermochemical parameters,...
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