Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids

13C, 14N, 15N, 17O, and 35Cl NMR parameters, including chemical shift tensors and quadrupolar tensors for 14N,17O, and 35Cl, are calculated for the crystalline forms of various amino acids under periodic boundary conditions and complemented by experiment where necessary. The 13C shift tensors and 14...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (31), p.6960-6969
Hauptverfasser:	Gervais, Christel, Dupree, Ray, Pike, Kevin J, Bonhomme, Christian, Profeta, Mickaël, Pickard, Chris J, Mauri, Francesco
Format:	Artikel
Sprache:	eng
Schlagworte:	Amino Acids - chemistry Carbon Isotopes Chlorine Computer Simulation Crystallization Hydrogen Bonding Isotopes Models, Molecular Molecular Structure Nuclear Magnetic Resonance, Biomolecular Oxygen Isotopes
Online-Zugang:	Volltext
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