STRUCTURE OF 3-NITROPYRAZOLE IN SOLUTION AND IN THE SOLID STATE
作者： Concepcion Foces-Foces , Antonio L. Llamas-Saiz , Margarita Men�ndez , Nadine Jagerovic , J. Elguero
DOI: 10.1002/(SICI)1099-1395(199708)10:8<637::AID-POC930>3.0.CO;2-P
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摘要: The molecular and crystal structure of 3-nitropyrazole was determined by X-ray analysis. triclinic unit cell contains 12 molecules which form four hydrogen-bonded (N—H···N) trimers. Each trimer comprises pseudo-ring in a flattened envelope distorted towards chair conformation. packing consists layers formed centrosymmetric related trimers joined through C‐H···O interactions. Ab initio calculations were performed on 3(5)-nitro- 4-nitropyrazole their corresponding protonated forms up to the MP2/6‐31G** level theory. origin difference aqueous basicities between both nitropyrazoles is discussed. © 1997 John Wiley & Sons, Ltd.
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sci-hub.se 参考文章(20)
Javier Catalan, Jose Elguero, None, Basicity and Acidity of Azoles Advances in Heterocyclic Chemistry. ,vol. 41, pp. 187- 274 ,(1987) , 10.1016/S0065-2725(08)60162-2
James A. Ibers, Lonsdale, Kathleen, Dame, John S. Kasper, Gerard D. Rieck, Walter C. Hamilton, Norman Fordyce McKerron Henry, Caroline H. MacGillavry, International tables for X-ray crystallography UT Back-in-Print Service. ,(1962)
M. Nardelli, Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses Computational Biology and Chemistry. ,vol. 7, pp. 95- 98 ,(1983) , 10.1016/0097-8485(83)85001-3
Masaki Okazaki, Nobuhiko Uchino, Nobuharu Nozaki, Kazumi Kubo, Deuterated Derivatives of 3,5-Dimethyl-1-(4-nitrophenyl)pyrazole for Nonlinear Optical Materials Bulletin of the Chemical Society of Japan. ,vol. 68, pp. 1024- 1029 ,(1995) , 10.1246/BCSJ.68.1024
J. W. A. M. Janssen, C. C. Kruse, H. J. Koeners, Clarisse L. Habraken, Pyrazoles. XIII. Lonisation (constants and UV spectra of mono-and dinitropyrazoles Journal of Heterocyclic Chemistry. ,vol. 10, pp. 1055- 1058 ,(1973) , 10.1002/JHET.5570100635
Günther Kinast, Wilfried Schröck, Stereospezifische, einstufige hydroxylierung an C-6 von pencillinen und C-7 von cephalosporinen Tetrahedron Letters. ,vol. 24, pp. 283- 286 ,(1983) , 10.1016/S0040-4039(00)81386-6
M. A. Paul, F. A. Long, H0 And Related Indicator Acidity Function Chemical Reviews. ,vol. 57, pp. 1- 45 ,(1957) , 10.1021/CR50013A001
R Notario, M Herreros, A El Hammadi, H Homan, J‐LM Abboud, I Forfar, RM Claramunt, J Elguero, None, Similarity in physical organic chemistry: Substituent effects on the intrinsic basicity of 4‐substituted pyrazoles Journal of Physical Organic Chemistry. ,vol. 7, pp. 657- 662 ,(1994) , 10.1002/POC.610071203
D. Dumanović, J. Cirić, A. Muk, V. Nikolić, Basicity of nitropyrazoles and their simultaneous spectrophotometric determination. Talanta. ,vol. 22, pp. 819- 822 ,(1975) , 10.1016/0039-9140(75)80176-7
Jose-Luis M. Abboud, Concepcion Foces-Foces, Marta Herreros, Hamid Homan, Lourdes Infantes, Rafael Notario, Adolf W. Krebs, J�rg Neubauer, Jos� Elguero, Nadine Jagerovic, Gas‐phase (ion cyclotron resonance spectrometric) and solid‐state (crystallographic) studies of highly substituted pyrazoles Journal of Physical Organic Chemistry. ,vol. 9, pp. 79- 86 ,(1996) , 10.1002/(SICI)1099-1395(199602)9:2<79::AID-POC756>3.0.CO;2-7