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- W1974985672 abstract "The interconversion of methylnitrene and methylenimine is studied in the singlet excited state 1 A″ using ab initio methods. At the MP4SDQ/6-31G**//HF/3-21G level plus zero-point energy contributions, the energy barrier for the rearrangement to methylenimine is calculated to be 9.5 kcal/mol. The 1 A″ methylnitrene lies only about 8 kcal/mol above the closed-shell singlet 1 A′ state which is a saddle point on the energy surface. This suggests that the open-shell singlet 1 A″ methylnitrene might constitute a short-lived intermediate during the direct photolytic decomposition of methylazide in the presence of collisions." @default.
- W1974985672 created "2016-06-24" @default.
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- W1974985672 date "1985-06-01" @default.
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- W1974985672 title "Singlet 1A″ methylnitrene: A possible intermediate in the photochemical decomposition of methylazide" @default.
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- W1974985672 doi "https://doi.org/10.1016/0009-2614(85)80223-2" @default.
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