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Calculation of some 15N and 13C nuclear shielding parameters for some ureas and thioureas

✍ Scribed by D.J. Reynolds; G.A. Webb; M.L. Martin

Book ID
119115713
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
220 KB
Volume
90
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

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## 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

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## 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 Hartree–Fock approach are described. Comparison with the re