## Abstract ^13^C screening constants and their anisotropies are calculated within the CNDO/S framework by using gauge dependent atomic orbitals in the molecular orbital description. The calculations include the excited singlet states which are mixed with the ground state by an external magnetic fi
Calculation of some 15N and 13C nuclear shielding parameters for some ureas and thioureas
β Scribed by D.J. Reynolds; G.A. Webb; M.L. Martin
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 240 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
## Abstract INDO calculations are reported of the ^13^C nuclear screening tensors in coumarin and some of its methoxy derivatives. Calculations based upon a linear combination of gauge dependent atomic orbitals and those using an uncoupled HartreeβFock approach are described. Comparison with the re
## Abstract The ^13^C nuclear shielding in methanol, ethanol and isopropanol has been measured over the temperature range 186β325 K. Corrections to the observed shifts have been made to allow for the temperature dependence of the shielding of the external tetramethylsilane reference and for the tem
## Abstract Measurement of the ^13^C NMR spectra of the bridgehead nitro compounds __1aβ5a__ has been performed. It is found that oneβbond ^13^Cο£Ώ^15^N coupling is not necessarily a reflection of the degree of s character of the bridgehead carbon exocyclic bonding orbital. Although the magnitude of