Ab initio calculation of the 31P NMR shielding tensor for the series POaFb−(2a+b−5), a+b=4 and for HPO42−
✍ Scribed by J.A. Tossell; Paolo Lazzeretti
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 313 KB
- Volume
- 140
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab initio coupled Hartree-Fock perturbation theory (CHFPT) calculations on PO:-, POgF2-, POzF, , PFsO, PF: and HPOi-using large polarized Gaussian bases satisfactorily reproduce experimental trends in ,'P magnetic shielding anisotropies. Accurate evaluation of the shielding tensor for HPOj-requires the inclusion of the H atom. Along the series P00F;(2rr+b-5) the calculated isotropic shielding shows a "sagging" pattern, i.e. the shielding is smallest for the intermediate member of the series P03F2-. The shielding for this species is, however, a strong function of the P-F and P-O distances. P03F2-and HPO$-are calculated to be similar in both average shielding and shielding anisotropy.