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

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 pp

SUBMITTER: Ling Y 

PROVIDER: S-EPMC2706788 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature