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- W2011381782 abstract "Nitrosomethane is difficult to study experimentally, because it has a tendency to dimerize and rearrange to formaldoxime. However, theoretical methods, which are not bothered by these problem have not been extensively applied to these molecules. In this study, density functional theory is considered and results are compared to the more conventional SCF and MP2 methods. The same 6–311G∗∗ basis set is used throughout. Local, nonlocal and hybrid methods are employed. At the G2 level of theory the formaldonitrone is found to have comparable energy to nitrosomethane but the oxime form is found to be 12 kcal mol−1 lower. Geometry and vibrational frequencies are calculated for the stable species and compared to experiment and other calculations. The structures and energies of the transition states between these various stable forms of nitrosomethane are also reported." @default.
- W2011381782 created "2016-06-24" @default.
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- W2011381782 date "1997-08-01" @default.
- W2011381782 modified "2023-09-27" @default.
- W2011381782 title "An ab initio and density functional study of nitrosomethane and its rearrangement products formaldonitrone and formaldoxime" @default.
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- W2011381782 doi "https://doi.org/10.1016/s0166-1280(96)04876-2" @default.
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