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- W1998360057 abstract "The jet-cooled laser induced fluorescence spectrum of the B̃ ← X̃ electronic transition of the 1-methylvinoxy radical is assigned, including both hot and cold bands. The barrier to methyl internal rotation in both X̃ and B̃ states is determined by fitting pure torsional transitions to a one-dimensional hindered-rotor model. The resulting 3-fold torsional barrier parameters are V3‘ = −740 ± 30 cm-1 for the B̃ state (minimum-energy conformation with one methyl CH bond cis to the frame CO bond) and V3‘ ‘ = +130 ± 30 cm-1 for the X̃ state (methyl CH bond trans to CO). The intensity pattern clearly indicates a change in the preferred methyl conformation upon excitation, while ab initio calculations provide the absolute conformations in each state. A variety of ab initio methods including CASSCF, multireference CI, and coupled-cluster techniques were applied to both the X̃ and the B̃ states of 1-methylvinoxy. Only the largest coupled-cluster calculations yield a B̃-state barrier in good quantitative agreement with experiment. In unsubstituted vinoxy, a B̃-state geometry adjusted earlier to fit experimental rotational constants (ref 10) is evidently in error." @default.
- W1998360057 created "2016-06-24" @default.
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- W1998360057 date "2000-06-21" @default.
- W1998360057 modified "2023-10-17" @default.
- W1998360057 title "Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the X̃(<sup>2</sup>A‘ ‘) and B̃(<sup>2</sup>A‘ ‘) States: Experiment and Theory" @default.
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- W1998360057 doi "https://doi.org/10.1021/jp001009q" @default.
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