Výsledky vyhledávání - "Francisco Aguilar-Parrilla"

A dynamic 15N NMR study of kinetic hydrogen/deuterium isotope and tunnel effects on the triple proton transfer in crystalline 3,5-dimethylpyrazole

Autor: Hans-Heinrich Limbach, Francisco Aguilar-Parrilla, Oliver Klein, José Elguero

Publikováno v: Berichte der Bunsengesellschaft für physikalische Chemie. 101:889-901

Using dynamic solid state 15 N CPMAS NMR spectroscopy (CP?cross polarization, MAs?magic angle spinning) the kinetics of the degenerate intermolecular triple proton and deuteron transfer in the cyclic trimers of 15 N-labeled polycrystalline 3,5-dimeth

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::33e3641d9107e7551ec126d05f83f0d9
https://doi.org/10.1002/bbpc.19971010604

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Molecular structure and dynamics of C-1-adamantyl substituted N-unsubstituted pyrazoles studied by solid state NMR spectroscopy and X-ray crystallography

Autor: Oliver Klein, María Dolores Santa María, José Elguero, Hans-Heinrich Limbach, Rosa M. Claramunt, María Minguet-Bonvehí, Antonio L. Llamas-Saiz, Concepción Foces-Foces, Isabelle Forfar, Francisco Aguilar-Parrilla

Publikováno v: Journal of the Chemical Society, Perkin Transactions 2. :1867-1876

The influence of the 1-adamantyl group on the structure and the proton transfer dynamics of N-unsubstituted pyrazoles has been determined. Four compounds have been labelled with 15 N and studied by variable temperature 15 N CP MAS NMR spectroscopy: 3

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f11db8f26627649f07b36d945c7f890c
https://doi.org/10.1039/a607436g

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Theoretical study of the structure and tautomerism of N 1-unsubstituted pyrazoles in the solid state

Autor: Olivier Klein, Concepción Foces-Foces, Hans-Heinrich Limbach, José Elguero, Francisco Aguilar-Parrilla, Antonio L. Llamas-Saiz, José L. de Paz

Publikováno v: Journal of the Chemical Society, Perkin Transactions 2. :101-110

Ab initio theoretical calculations have been performed on the pyrazole cyclic dimer, trimer and tetramers as well as on linear oligomers, assuming that there is no relaxation of the geometry during the proton transfer. The ground state and a wide var

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8692703797d9d288fc748d6de2b183ea
https://doi.org/10.1039/a603035a

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15N Chemical-Shift Tensors and Hydrogen-Bond Geometries of 3,5-Substituted Pyrazoles and Their Orientation in the Molecular Frame

Autor: O. Weintraub, José Elguero, Christof-Gottfried Hoelger, Shimon Vega, Francisco Aguilar-Parrilla, Hans-Heinrich Limbach

Publikováno v: Journal of Magnetic Resonance, Series A. 120:46-55

The results of various 15 N solid-state NMR experiments performed on solid samples of doubly 15 N-labeled 3,5-dimethylpyrazole, 5-methyl-3-phenylpyrazole, (PMP), and 3,5-diphenylpyrazole are reported. In the solid state, these compounds form various

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::20f1c1adcba30b8cbee70832dcc3ec69
https://doi.org/10.1006/jmra.1996.0098

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Hydrogen/deuterium isotope effects on the 15N NMR chemical shifts and geometries of low-barrier hydrogen bonds in the solid state

Autor: Martin Wehlan, Hans-Heinrich Limbach, Hans Benedict, Francisco Aguilar-Parrilla, ‡ Wolf-Peter Fehlhammer, Christoph Hoelger, Rudolf Janoschek

Publikováno v: Journal of Molecular Structure. 378:11-16

In this study, hydrogen/deuterium isotope effects on the geometry and the 15N NMR chemical shifts of strongly hydrogen bonded, solid hydrogen-bisisocyanide salts of the type [MCN⋯L⋯NCM]−X+ 1 (L  H, D) are described both experimen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1577ad6d80858118e34885cd20ba2583
https://doi.org/10.1016/0022-2860(95)09143-2

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Mixed crystals of pyrazoles and benzoic acids. Part 1. The molecular structure of 3,5-dimethylpyrazole–2,4,6-trimethylbeflzoic acid co-crystals

Autor: Francisco Aguilar-Parrilla, José Elguero, Hans-Heinrich Limbach, N. S. Golubev, Concepción Foces-Foces, Lourdes Infantes

Publikováno v: J. Chem. Soc., Perkin Trans. 2. :349-353

The title compound 4a has been prepared by slow evaporation of an equimolar mixture of 2,4,6-trimethylbenzoic acid (mesitylenecarboxylic acid) and 3,5-dimethylpyrazole. Two pyrazoles and two benzoic acids form a tetramer unit through N–H ⋯ O and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5dc269fbf14d01ef3bc216314a9cac3c
https://doi.org/10.1039/p29960000349

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Self-Decoupling of 15N-14N Dipole-Quadrupole Couplings in 15N CPMAS NMR Spectra and Molecular Motions in Crystalline Hydrazine Sulfate, p-(Diethylamino)benzaldehyde Diphenylhydrazone, and Its Solid Solution in Polycarbonate

Autor: Hans-Heinrich Limbach, Ernst Roessler, Christof-Gottfried Hoelger, Bernd Wehrle, Francisco Aguilar-Parrilla

Publikováno v: The Journal of Physical Chemistry. 99:14271-14276

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dbaf929d0a2ca4a549aa6dfb4e86e328
https://doi.org/10.1021/j100039a013

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Solid state structure of NH-pyrazoles not easily amenable to crystal structure determinations: The case of 3(5)-phenyl-5(3)-methylpyrazole and 3,5-diphenyl-4-methylpyrazole

Autor: Nadine Jagerovic, Felix H. Cano, Hans-Heinrich Limbach, Concepción Foces-Foces, Francisco Aguilar-Parrilla, María Victoria Roux, José Elguero

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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The structures of 3(5)-methyl-5(3)-phenylpyrazole (polymorph B) and 3,5-diphenyl-4-methylpyrazole in the solid state cannot be determined by X-ray crystallography due to the lack of suitable monocrystals. The combined use of CPMAS nmr, DSC and powder

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c83987d7b31f7a416953d2d02a33073
https://doi.org/10.1002/jhet.5570320211

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15N and 13C solid-state nuclear magnetic resonance study of 5-thiomethyltetrazole

Autor: Iwona Wawer, Lech Stefaniak, Wiktor Koźmiński, Hans-Heinrich Limbach, Francisco Aguilar-Parrilla

Publikováno v: Solid State Nuclear Magnetic Resonance. 4:121-124

15N and 13C cross-polarization magic-angle spinning nuclear magnetic resonance (CP-MAS NMR) spectra of 5-thiomethyltetrazole have been measured. Two kinds of tetrazole molecules are found in the hydrogen bond chain system depending on the configurati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::001cc832504f9d7cf7b7ad5775db6124
https://doi.org/10.1016/0926-2040(94)00040-j

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