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Titolo:
Hydrogen-bonding in the self-organising system 3,5-dimethylpyrazole
Autore:
Stride, JA; Jayasooriya, UA; Mbogo, N; White, RP; Nicolai, A; Kearley, GJ;
Indirizzi:
Inst Max Von Laue Paul Langevin, F-38042 Grenoble 9, France Inst Max Von Laue Paul Langevin Grenoble France 9 042 Grenoble 9, France Univ E Anglia, Sch Chem Sci, Norwich NR4 7TJ, Norfolk, England Univ E Anglia Norwich Norfolk England NR4 7TJ h NR4 7TJ, Norfolk, England CEA Saclay, Lab Leon Brillouin, CNRS, CEA, F-91191 Gif Sur Yvette, France CEA Saclay Gif Sur Yvette France F-91191 F-91191 Gif Sur Yvette, France Tech Univ Delft, Interfac Reactor Inst, NL-2629 JB Delft, Netherlands TechUniv Delft Delft Netherlands NL-2629 JB -2629 JB Delft, Netherlands
Titolo Testata:
NEW JOURNAL OF CHEMISTRY
fascicolo: 8, volume: 25, anno: 2001,
pagine: 1069 - 1072
SICI:
1144-0546(2001)25:8<1069:HITSS3>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; ELASTIC NEUTRON-SCATTERING; REORIENTATIONAL MOTIONS; FORCE-FIELD; MECHANICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: Stride, JA Inst Max Von Laue Paul Langevin, BP 156, F-38042 Grenoble 9, France Inst Max Von Laue Paul Langevin BP 156 Grenoble France 9 rance
Citazione:
J.A. Stride et al., "Hydrogen-bonding in the self-organising system 3,5-dimethylpyrazole", NEW J CHEM, 25(8), 2001, pp. 1069-1072

Abstract

The family of pyrazoles containing only H and CH3 substituents displays a wide variation in physical properties which can be directly related to the manner in which the molecules self-organise in the solid state. Hydrogen-bonded multimeric motifs of the substituted pyrazoles are a recurring featureof this family. The quasielastic neutron scattering data for 3,5-dimethylpyrazole presented here indicate that the hydrogen-bonded amide protons within trimer units undergo a short-range hopping motion between two equivalentsites, straddling the direct N . . .H hydrogen-bond axis. This motion is in addition to the larger tautomeric hop previously observed using NMR. The activation energy of the short-range motion has been determined herein as 1.7(1) kJ mol(-1), ca. 1/30th of that of the tautomeric proton hopping motion.

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Documento generato il 02/07/20 alle ore 18:17:33