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Ab initio quantum mechanical calculations of the magnetic shielding tensor of phosphorus-31 of the phosphate group

✍ Scribed by Prado, F. Ribas; Giessner-Prettre, C.; Pullman, B.; Daudey, J. P.

Book ID
124169447
Publisher
American Chemical Society
Year
1979
Tongue
English
Weight
853 KB
Volume
101
Category
Article
ISSN
0002-7863

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The gauge-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock (CHF) approximation to compute the oxygen NMR shielding constant in the carbooyl group for a series of molecules. We apply a correction to account for the correlation effects which is based on the comparison