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- W2267650069 abstract "The mean bond displacements in the methane isotopic homologous series /sup 13//sup ///sup 12/CX/sub 4-n/Y/sub n/ (X, Y = H, D, T) at 300 K, and the temperature dependence of in /sup 13/CH/sub 4/ from 250 to 350 K were calculated. With the assumption that the linear terms are sufficient to account for the isotope shifts, we determine from the /sup 2//sup ///sup 1/H-induced /sup 13/C isotope shift an empirical value of(partialsigma/sup C//partial..delta..r/sub CH/)/sub e/ = -35 +- 3 ppm/A. This predicts a temperature dependence in the /sup 13/C resonance in CH/sub 4/ gas in the zero-pressure limit of 2.7 x 10/sup -2/ ppm over 100 /sup 0/, which explains why it could not be observed. We observed the /sup 13//sup ///sup 12/C-induced /sup 1/H isotope shift in CH/sub 4/, -0.0024 ppm. With the same mean bond displacements, this isotope shift gives an estimate of (partialsigmai-italic /partial..delta..ri-italic )/sub e/ = -38 +- 3 ppm/A. From the reported /sup 2//sup ///sup 1/H-induced two-bond /sup 1/H isotope shift in CH/sub 4/, -0.016 ppm, using the mean bond displacements and the derivative obtained from the /sup 13//sup ///sup 12/C-induced one-bond isotope shift, we get an estimate of (partialsigmai-italic/ partial..delta..rj-italic) /submore » e/ = -1.3 +- 0.2 ppm/A.« less" @default.
- W2267650069 created "2016-06-24" @default.
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- W2267650069 date "1984-11-15" @default.
- W2267650069 modified "2023-09-28" @default.
- W2267650069 title "Dependence of the /sup 13/C and the /sup 1/H nuclear magnetic shielding on bond extension in methane" @default.
- W2267650069 hasPublicationYear "1984" @default.
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