NDLI: Deciphering the NMR fingerprints of the disordered system with quantum chemical studies.

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Deciphering the NMR fingerprints of the disordered system with quantum chemical studies.

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Deciphering the NMR fingerprints of the disordered system with quantum chemical studies.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ling, Yan Zhang, Yong
Description	Author Affiliation: Ling Y ( Department of Chemistry and Biochemistry, University of Southern Mississippi, 118 College Drive No. 5043, Hattiesburg, Mississippi 39406, USA.)
Abstract	Recent developments in solid-state NMR techniques helped acquire high-resolution NMR spectra for solid systems with structural disorder. But the structural origin of the observed chemical shift nonequivalence in these systems has not been revealed. We report a quantum chemical investigation of the solid-state NMR spectrum in N,N-bis(diphenylphosphino)-N-((S)-alpha-methylbenzyl)amine, where eight nonequivalent (31)P NMR chemical shifts were resolved with a range of 13.0 ppm. Results from using different quantum chemical methods, computational algorithms, intermolecular effects, and structures indicate that for the disordered system, geometry optimization gives the best accord with experimental NMR chemical shifts, which has a theory-versus-experiment correlation R(2) = 0.949 and SD = 1.1 ppm, or R(2) = 0.994 and SD = 0.4 ppm when the average of two unassigned NMR shifts for each molecule is used. In addition, these calculations indicate that the experimental chemical shift nonequivalence in this system is mainly a consequence of the different geometries around the phosphorus atoms due to disordered environments. The experimental (31)P NMR chemical shifts are well correlated (R(2) = 0.981) with two conformation angles and one bond length, each associated with one of the three bonding interactions around the phosphorus atoms. These results will facilitate the use of quantum chemical techniques in structural characterization of disordered solids and elucidation of NMR properties.
ISSN	10895639
e-ISSN	15205215
Journal	The Journal of Physical Chemistry A
Issue Number	20
Volume Number	113
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2009-05-21
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Benzylamines Chemistry Quantum Theory Crystallography, X-Ray Magnetic Resonance Spectroscopy Research Support, N.I.H., Extramural Research Support, U.S. Gov't, Non-P.H.S. Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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