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Ab initio Calculations of 119Sn Magnetic Shielding

✍ Scribed by Angel C. de Dios

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
488 KB
Volume
34
Category
Article
ISSN
0749-1581

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✦ Synopsis

Ab initiu methods are now known to reproduce satisfactorily the nuclear magnetic shielding for various first-and second-row nuclei. In this paper, calculated values for the '19Sn shielding in SnH,, Sn(CH,), and SnCI, are presented and compared with the recently established absolute shielding scale. Results from both Hartree-Fock and density functional methods are evaluated, and these are shown to predict favorably the experimental values.

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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,