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Ab initio calculations of the oxygen atom NMR shielding in the carbonyl group

✍ Scribed by Andrzej Barszczewicz; Michał Jaszuński; Karol Jackowski

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
410 KB
Volume
203
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 with the experimental results for a few molecules. Our final results enable us to predict the oxygen shielding or interpret the results of the experiment, in particular when the experimental data for the gas phase are not known.

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✍ A. B. Rozhenko; W. W. Schoeller; M. I. Povolotskii 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB 👁 2 views

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,