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Host-guest chemistry. The structure and proton disorder of the three-component crystal formed by 3(5)-methyl-4-nitropyrazole, (R, R)-(-)-trans-4,5-bis (hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane and toluene (1996)

Toda, F. ; Tanaka, K. ; Foces-Foces, C. ; [weitere]

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 9 (1996), S. 611-618

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ISSN: 0894-3230

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The crystal structure at 200 K of the complex formed by the optically active host (R,R)-(-)-trans-4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane (2) and 4-nitro-5-methylpyrazole (1b) and toluene as guests was determined by x-ray analysis. Although only the NH protons corresponding to tautomer 1b were found in the structure, some anomalies in the bond angles involving the nitrogen atoms of the pyrazole ring suggested the presence of about 25% of a structure containing the 3-methyl-4-nitropyrazole tautomer (1a). This hypothesis was confirmed by 13C cross polarization magic angle spinning NMR spectroscopy.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

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Digitale Medien

Structure of 3-nitropyrazole in solution and in the solid state (1997)

Foces-Foces, Concepcion ; Llamas-Saiz, Antonio L. ; Menéndez, Margarita ; [weitere]

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 10 (1997), S. 637-645

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ISSN: 0894-3230

Schlagwort(e): 3-nitropyrazole ; structure ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: ---The molecular and crystal structure of 3-nitropyrazole was determined by X-ray analysis. The triclinic unit cell contains 12 molecules which form four hydrogen-bonded (N - H···N) trimers. Each trimer comprises of pseudo-ring in a flattened envelope distorted towards a chair conformation. The crystal packing consists of layers formed by centrosymmetric related trimers joined through C - H···O interactions. Ab initio calculations were performed on 3(5)-nitro- and 4-nitropyrazole and their corresponding protonated forms up to the MP2/6-31G** level of theory. The origin of the difference in aqueous basicities between both nitropyrazoles is discussed. © 1997 John Wiley & Sons, Ltd.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

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Reduction of aromatic fluorine compounds in fast-atom bombardment mass spectrometry (1995)

Aubagnac, J. L. ; Gilles, I. ; Claramunt, R. M. ; [weitere]

New York, NY : Wiley-Blackwell

Rapid Communications in Mass Spectrometry 9 (1995), S. 156-159

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ISSN: 0951-4198

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Physik

Notizen: The second example of F/H reduction of a fluorine aromatic derivative in a fast-atom bombardment mass spectrometric experiment is described. It concerns a tetrafluorophenyl derivative bearing two 3,5-dimethylpyrazol-1-yl substituents.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/rcm.1290090210

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