NDLI: Systematic investigation of DFT-GIAO <sup>15</sup>N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

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Organic & Biomolecular Chemistry Vol - 15 Issue - 3

Organic & Biomolecular Chemistry Vol - 15 Issue - 2

Organic & Biomolecular Chemistry Vol -9

Organic & Biomolecular Chemistry Vol -8

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Organic & Biomolecular Chemistry Vol -6

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Systematic investigation of DFT-GIAO ¹⁵N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

Content Provider	Royal Society of Chemistry (RSC)
Author	Xin, Dongyue Sader, Charles Avery Fischer, Udo Wagner, Klaus Fandrick, Keith R. Jones, Paul-James Xing, Minli Gonnella, Nina C.
Copyright Year	2017
Abstract	The calculation of 15N NMR chemical shifts has been systematically investigated using density functional theory-gauge including/invariant atomic orbitals (DFT-GIAO) approximation at the B3LYP/cc-pVDZ level of theory. General linear regression terms for 15N chemical shift predictions were calculated for nitromethane and liquid ammonia references in DMSO. Both aliphatic and aromatic nitrogens were studied using a diverse set of molecular scaffolds. Statistical error analysis between experiment and prediction revealed that, with the exception of primary amines, 95% of linear scaled N-15 chemical shifts are within a ±9.56 ppm range. Comparison of the 15N calculated isotropic chemical shifts with the experimentally determined chemical shifts provided accurate assignment of the correct structure in cases where experimental data was ambiguous or inconclusive. Application of 15N prediction proved to be highly effective in identifying the correct regio-isomer, oxidation state, protonation state and preferred tautomer in solution.
Starting Page	928
Ending Page	936
Page Count	9
File Format	HTM / HTML PDF
ISSN	14770520
Volume Number	15
Issue Number	4
Journal	Organic & Biomolecular Chemistry
DOI	10.1039/c6ob02450e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Ammonia Isotropy Chemical shift Nitromethane Nebraska Highway 15 DMSO Linear regression Aliphatic compound Dimethyl sulfoxide Nuclear magnetic resonance Tautomer
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Biochemistry Physical and Theoretical Chemistry

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