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Ab initio calculation of NMR shielding tensors with applications in structural chemistry

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


Ab initio calculation of NMR shielding i
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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,

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## Abstract By means of the IGLO method the ^31^P NMR chemical shift, ฮด~iso~, the principal values, ฯƒ~__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

Ab initio calculation of 1H and 13C NMR
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## 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

Ab initio calculations of the oxygen ato
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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