33S NMR shieldings and chemical bonding in compounds of sulfur

Autor:	D. B. Chesnut, Louis D. Quin
Rok vydání:	2004
Předmět:	Delocalized electron Chemical bond chemistry Atomic orbital Covalent bond Computational chemistry Heteroatom Physical chemistry chemistry.chemical_element Density functional theory General Chemistry Sulfur
Zdroj:	Heteroatom Chemistry. 15:216-224
ISSN:	1098-1071 1042-7163
DOI:	10.1002/hc.20000
Popis:	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 Moller-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. © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:216–224, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20000
Databáze:	OpenAIRE
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