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Titolo:
High-field chlorine NMR spectroscopy of solid organic hydrochloride salts:A sensitive probe of hydrogen bonding environment
Autore:
Bryce, DL; Gee, M; Wasylishen, RE;
Indirizzi:
Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada Univ Alberta Edmonton AB Canada T6G 2G2 hem, Edmonton, AB T6G 2G2, Canada Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada Dalhousie Univ Halifax NS Canada B3H 4J3 hem, Halifax, NS B3H 4J3, Canada
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 45, volume: 105, anno: 2001,
pagine: 10413 - 10421
SICI:
1089-5639(20011115)105:45<10413:HCNSOS>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
NUCLEAR-MAGNETIC-RESONANCE; INTEGER QUADRUPOLAR NUCLEI; LOW-TEMPERATURE PHASE; ANGLE-SPINNING NMR; CL-35 NMR; CHEMICAL-SHIFTS; STATE NMR; MAS NMR; MOLECULAR MOTIONS; N-14;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
88
Recensione:
Indirizzi per estratti:
Indirizzo: Wasylishen, RE Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada Univ Alberta Edmonton AB Canada T6G 2G2 AB T6G 2G2, Canada
Citazione:
D.L. Bryce et al., "High-field chlorine NMR spectroscopy of solid organic hydrochloride salts:A sensitive probe of hydrogen bonding environment", J PHYS CH A, 105(45), 2001, pp. 10413-10421

Abstract

A series of organic hydrochloride salts has been investigated using solid-state Cl-35 and Cl-37 NMR spectroscopy at a lied magnetic field strengths of 9.4 and 18.8 T. Magic-angle spinning, static Hahn-echo, and quadrupolar Carr-Purcell Meiboom-Gill (QCPMG) echo experiments have been applied to investigate the chlorine electric field gradient (EFG) and chemical shift (CS) tensors for L-tyrosine hydrochloride, L-cysteine methyl ester hydrochloride, L-cysteine ethyl ester hydrochloride, quinuclidine hydrochloride, and tris sarcosine calcium chloride. Chlorine-35 nuclear quadrupolar coupling constants for these compounds range from 2.23 to 5.25 MHz, and isotropic chemical shifts range from approximately 9 to 53 ppm relative to the chloride ionin aqueous solution. The results demonstrate the feasibility and benefits of high-field Cl-35/37 NMR studies of organic chloride salts. A discussion of the data in the context of the known X-ray or neutron diffraction structures for these compounds suggests that the chlorine EFG tensor is a valuable probe of hydrogen bonding to the chloride ion. Because the anisotropies of the CS tensors are rather small, precise determination of the chlorine CStensors proved to be challenging and was only feasible for L-cysteine ethyl ester hydrochloride, where the span, Omega, was found to be 47 +/- 4 ppm. This represents the first determination of Omega (Cl) from a powder sample. Results of ab initio calculations of the chlorine EFG and CS tensors in L-tyrosine hydrochloride are presented and compared with the experimental data.

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Documento generato il 01/10/20 alle ore 16:10:13