✦ LIBER ✦
Calculations of the isotope chemical shifts for13C,14N and17O nuclei based on double perturbation theory
✍ Scribed by V.M. Mamayev; N.M. Sergeyev
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 290 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Isotopic substitution: in a molecule may be considered as a small perturbation of the molecular geometry. In N&IR terms, it may be thought of as a second perturbation operatins in parallcl with the first one, the ;nngnetic field. A double perlurbation theory put fonvard in thz present paper aims at explaining isotope chemical shifts. The heavier isotopic rephcemcnt (H-D, i.e., an A-H bond is replaced by an A-D bond) has been shown to result in a small increase of all the excitation energies and in an increase in the nuclev magnetic shielding constants.