31 P and 13 C chemical shielding values, iso , were calculated for a series of phosphaalkenes X-P CY 2 with a variety of substituents such as X H, CH 3 , F, Cl, Br, OH, NH 2 , PH 2 , SiH 3 , CN and Y H, CH 3 , NH 2 , SiH 3 , using the GIAO procedure at the RHF/6-311 C G(d,p) and RHF/6-311 C G(2d,
Ab initio calculation of NMR shielding tensors with applications in structural chemistry
โ Scribed by Werner Kutzelnigg
- Book ID
- 114143575
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 6 KB
- Volume
- 463
- Category
- Article
- ISSN
- 0166-1280
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## Abstract By means of the IGLO method the ^31^P NMR chemical shift, ฮด~iso~, the principal values, ฯ~__ii__~, and the orientation of the principal axes of the shielding tensor were calculated for a number of dithiadiphosphetanes [RP(S)S]~2~ and of dithioxophosphoranes RPS~2~ with R๏ฃพH, CH~3~ or C~6
## ลฝ . ลฝ . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei
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