Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups

Autor:	Ned H. Martin, Henry F. Schaefer, Kimberly H. Nance, † and Zhi-Xiang Wang, Paul von Ragué Schleyer, Justin D. Brown, H. Lee Woodcock
Rok vydání:	2001
Předmět:	Chemistry Chemical shift Organic Chemistry Isotropy Pi bond Biochemistry Molecular physics Small molecule Methane chemistry.chemical_compound Computational chemistry Nmr shielding Proton NMR Molecule Physics::Chemical Physics Physical and Theoretical Chemistry
Zdroj:	Organic Letters. 3:3823-3826
ISSN:	1523-7052 1523-7060
DOI:	10.1021/ol016500u
Popis:	GIAO-HF and IGLO-DFT computations of isotropic magnetic shieldings were used to map the NMR shielding environments of small molecules exemplifying selected organic functional groups. Two different probes were employed: a methane molecule and NICS (nucleus-independent chemical shifts) based on computed absolute isotropic shieldings. The reason for the different results obtained using these two probes is perturbation of the wave function by the proximity of methane to the pi bond, as analyzed by the localized orbital contributions to the shieldings. [structure: see text]
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad1be393aa0626c76533e172076080c0 https://doi.org/10.1021/ol016500u Zobrazit plný text záznamu