Abstract
Anab initio quantum-chemical calculation of the direct13C−1H spin-spin coupling constants in the CH4−H2O system was carried out and experimental data obtained for a series ofN-vinyl compounds were analyzed. The specific C-H ....X (X = O, N) intramolecular interactions result in increasing the direct13C−1H spin-spin coupling constant of the hydrogen involved in bonding and decreasing the direct13C-1H spin-spin coupling constant for the hydrogen atom that takes no part in the interaction.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1362–1365, Tune, 1996.
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Afonin, A.V., Vizioli, C., de Azua Ruiz, M. et al. Analysis of effect of specific C-H ...X interaction on the direct13C-1H spin-spin coupling constants based onab initio quantum-chemical calculations. Russ Chem Bull 45, 1292–1295 (1996). https://doi.org/10.1007/BF01434199
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DOI: https://doi.org/10.1007/BF01434199