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Ab initio calculation of NMR properties (shielding and electric field gradient) of 33S in sulfur compounds

✍ Scribed by Alessandro Bagno

Book ID
114142258
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
956 KB
Volume
418
Category
Article
ISSN
0166-1280

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## Abstract Sulfur nuclear magnetic resonance (NMR) chemical shieldings have been determined at the correlation‐including density functional theory scaled B3LYP/6‐311+G(nd,p)//B3LYP/6‐311+G(d,p) and modified MP2/6‐311+G(nd,p) estimated infinite order MΓΈller‐Plesset levels with __n__ = 2 for sulfur.

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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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