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33S NMR shieldings and chemical bonding in compounds of sulfur

✍ Scribed by D. B. Chesnut; L. D. Quin

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
117 KB
Volume
15
Category
Article
ISSN
1042-7163

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✦ Synopsis

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. The calculations span the range of sulfur shieldings and show agreement with experiment of about 3% of the shielding range. The atoms‐in‐molecules delocalization index and a covalent bond order from specific localized orbitals in the DFT approach are used to characterize sulfur's bonding and to relate it, where possible, to the calculated shieldings. Β© 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:216–224, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20000

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