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Ab Initio Calculation of Parity-Violating Chemical Shifts in NMR Spectra of Chiral Molecules

✍ Scribed by Guido Laubender; Robert Berger


Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
110 KB
Volume
4
Category
Article
ISSN
1439-4235

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Hydrogen-saturated cut-outs of hexagonal boron nitride have been used to model the solid state. Model compounds have been geometry optimized by means of density functional theory, whereas chemical shift calculations have been carried out at the coupled-perturbed Hartree᎐Fock level Ž . of theory empl