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• W2014404156 abstract "Ab initio and DFT calculations reveal that both imidoyl and thioyl radicals add to the nitrogen end of methanimine through simultaneous SOMO-π*imine, SOMO-πimine, SOMO-LPN and π*radical-LPN interactions between the radical and the imine. At the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVTZ level of theory, barriers of 13.8 and 26.1 kJ mol−1 are calculated for the attack of the methylimidoyl radical at the carbon- and nitrogen- end of methanimine, respectively, indicating that the imidoyl radial has a preference for addition to the nitrogen end of imine. On the other hand, barriers of 25.1 and 13.4 kJ mol−1 are calculated at the same level of theory for the addition reaction of the methanethioyl radical at the carbon- and nitrogen- end of methanimine, respectively. Natural bond orbital (NBO) analysis at the BHandHLYP/6-311G** level of theory reveals that SOMO-π*imine, SOMO-πimine, SOMO-LPN and π*radical-LPN interactions are worth 111, 89, 115 and 17 kJ mol−1, respectively, in the transition state (4) for the reaction of methylimidoyl radical at the nitrogen end of methanimine; similar interactions are observed for the chemistry involving all the radicals studied here. These multi-component interactions are responsible for the unusual motion vectors associated with the transition states involved in these reactions." @default.
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• W2014404156 date "2011-01-01" @default.
• W2014404156 modified "2023-10-14" @default.
• W2014404156 title "An ab initio and DFT study of radical addition reactions of imidoyl and thioyl radicals to methanimine" @default.
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• W2014404156 doi "https://doi.org/10.1039/c1ob05105a" @default.
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