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- W2087660072 abstract "The equilibrium between annelated furoxans (6, 7, 12, 16, 18, 22, 24) and the isomeric dinitroso derivatives (9, 10, 11, 13, 14, 15, 17, 19, 20, 21, 23, 25) has been investigated theoretically by semiempirical (AM1, PM3) and ab initio methods (MP2/6-31G∗//6-31G∗ and RHF/6-31G∗). In order to describe the equilibria correctly it is necessary to include electron correlation. For both 1,2- and 2,3-dinitrosonaphthalene, several conformers exist as minima on the potential energy surface (PES). Calculations of the energy difference between [1,2,5]thiadiazolo[3,4-e]benzoxadiazole-l-oxide (26) and 3-oxide (27) are in qualitative agreement with experimental data." @default.
- W2087660072 created "2016-06-24" @default.
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- W2087660072 date "1995-10-01" @default.
- W2087660072 modified "2023-09-24" @default.
- W2087660072 title "Structure and energetics of naphthofurazan oxides and their o-dinitroso isomers — A computational study" @default.
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- W2087660072 doi "https://doi.org/10.1016/0166-1280(95)90077-2" @default.
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