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- W3020645946 abstract "We report the synthesis and solid-state 17 O NMR characterization of three 17 O-labeled oxiranes: (2S*,3S*)-2,3-bis(4-nitrophenyl)-[ 17 O]oxirane, (2S*,3R*)-2,3-bis(4-nitrophenyl)-[ 17 O]oxirane, and 2,2,3-triphenyl-[ 17 O]oxirane. In addition, we have determined the crystal structure of (2S*,3R*)-2,3-bis(4-nitrophenyl)oxirane by X-ray crystallography. When the experimentally determined 17 O NMR tensors for oxiranes (where the C–O–C bond angle is about 60°) are compared with those for dimethyl ether (where the C–O–C bond angle is 113°) and other R–O–R′ functional groups, we found that the highly constrained geometry of oxiranes results in distinct tensor orientations in the molecular frame of reference. The experimental results are complemented by quantum chemical computations. This study represents the first time that 17 O chemical shift and quadrupole coupling tensors are simultaneously determined for oxirane compounds." @default.
- W3020645946 created "2020-05-01" @default.
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- W3020645946 date "2020-08-01" @default.
- W3020645946 modified "2023-10-18" @default.
- W3020645946 title "A combined solid-state <sup>17</sup>O NMR, crystallographic, and computational study of oxiranes" @default.
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- W3020645946 doi "https://doi.org/10.1139/cjc-2020-0114" @default.
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