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Calculation of 13C shielding of the isotopomers CH3Cl, CH2DCl, CHD2Cl, and CD3Cl

✍ Scribed by W. T. Raynes; M. Nightingale

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 408 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:1<529::aid-qua51>3.0.co;2-2

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✦ Synopsis

The I3C shielding of the isotopomers CH,Cl, CH,DCl, CHD,Cl, and CD,C1 has been calculated for a range of temperatures from an self-consistent field (SCF) shielding surface computed by Buckingham and Olegario. It is found that each successive deuterium substitution increases the shielding by about 0.19 ppm and that a very slight nonadditivity occurs. The principal factor which governs the nuclear motion correction for each isotopomer is the stretching of the bonds with both first-and second-order terms being significant. Angle bending contributions are very small at first order but quite substantial at second order. Not only should the 13C-isotope shifts in this experimentally uninvestigated series be easily measured but the temperature dependence of the shielding in any one isotopomer should be observable provided that careful measurements are made. The I3C-shielding difference between CH,"5C1 and CHTC1 has also been calculated and is found to agree well with experiment.

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