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Titolo:
Natural abundance C-13 REDOR coupled to a singly N-15-labeled nucleus: simultaneous determination of interatomic distances in crystalline ammonium [N-15] L-glutamate monohydrate
Autore:
Nishimura, K; Ebisawa, K; Suzuki, E; Saito, H; Naito, A;
Indirizzi:
Himeji Inst Technol, Dept Life Sci, Kamigori, Hyogo 6781297, Japan Himeji Inst Technol Kamigori Hyogo Japan 6781297 ri, Hyogo 6781297, Japan Ajinomoto Co Inc, Cent Res Labs, Kawasaki Ku, Kawasaki, Kanagawa 2108681, Japan Ajinomoto Co Inc Kawasaki Kanagawa Japan 2108681 Kanagawa 2108681, Japan
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE
fascicolo: 1-3, volume: 560, anno: 2001,
pagine: 29 - 38
SICI:
0022-2860(20010129)560:1-3<29:NACRCT>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
DOUBLE-RESONANCE NMR; SOLID-STATE NMR; ANGLE SPINNING NMR; PRO-GLY-PHE; ROTATIONAL-ECHO; MAGNETIC-RESONANCE; 3-DIMENSIONAL STRUCTURE; SPECTROSCOPY; CONFORMATION; COUPLINGS;
Keywords:
REDOR; interatomic distance; isolated 2-spin system; root mean square deviation; contour map;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Naito, A Himeji Inst Technol, Dept Life Sci, Harima Sci Garden City,Kouto 3-2-1, Kamigori, Hyogo 6781297, Japan Himeji Inst Technol Harima Sci GardenCity,Kouto 3-2-1 Kamigori Hyogo Japan 6781297
Citazione:
K. Nishimura et al., "Natural abundance C-13 REDOR coupled to a singly N-15-labeled nucleus: simultaneous determination of interatomic distances in crystalline ammonium [N-15] L-glutamate monohydrate", J MOL STRUC, 560(1-3), 2001, pp. 29-38

Abstract

REDOR technique was applied to natural abundance C-13 nuclei coupled to a singly labeled N-15 nucleus to determine the C-13, N-15 interatomic distances simultaneously in crystalline ammonium [N-15] L-glutamate monohydrate (1). Consequently, the interatomic C-N distances between N-15 and C-13=O, C-13(alpha), C-13(beta), C-13(gamma), and C-13(delta) carbon nuclei for 1 weredetermined with a precision of +/-0.15 Angstrom, after the experimental conditions such as the location of samples in the rotor, length of pi pulse etc, were carefully optimized, C-13-REDOR factors for three spin system, (DeltaS/S-0)(CN1N2) and the sum of two isolated 2-spin system, (DeltaS/S-0)* =(DeltaS/S-0)(CN1) + (DeltaS/S-0)(CN2), were further evaluated by the REDORmeasurements on isotopically diluted 1 in a controlled manner. Subsequently, the intra- and intermolecular C-N distances were separated by searching the minima in the contour map of root mean square deviation (RMSD) between the theoretically and experimentally obtained (DeltaS/S-0)* values against two interatomic distances, r(C-N1) and r(C-N2) When the intramolecular C-N distance (r(C-N1)) Of the particular carbon nucleus is substantially shorter than the intermolecular one (r(C-N2)) C-N distances within a single molecule were obtained with an accuracy of +/-0.06 Angstrom as in the cases of C=O, C-alpha and C-beta carbon nuclei. C-N distances between the molecule inquestion and the nearest neighboring molecules can be also obtained, although accuracy was lower. On the contrary, it was difficult to determine the interatomic distances in the same molecule when the intermolecular dipolar contribution is larger than the intramolecular one as in the case of C-delta carbon nucleus. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/07/20 alle ore 00:27:39