The Structure of Two 1-(Nitrophenyl)-Δ2-pyrazolines: a Crystallographic and Theoretical Study
作者： Glenn P. A. Yap , Ibon Alkorta , Nadine Jagerovic , José Elguero
DOI: 10.1071/CH04142
关键词:
摘要: The crystal and molecular structures of two nitrophenylpyrazolines have been determined. geometries used as starting for density functional theory (DFT) calculations. differences in conformation between both molecules the solid state gas phase are explained terms steric effects. An attractive intramolecular N···N interaction nitro group pyrazoline N2 nitrogens has found. Absolute shieldings calculated (GIAO) compared with experimental 1H 13C chemical shifts.
sci-hub.se 参考文章(41)
P. C. Hariharan, J. A. Pople, The influence of polarization functions on molecular orbital hydrogenation energies Theoretical Chemistry Accounts. ,vol. 28, pp. 213- 222 ,(1973) , 10.1007/BF00533485
José Elguero, Alain Fruchier, Étude par Resonance Magnétique Nucléaire du Proton A Haut Champ des Méthyl-4 Pyrazolines-2 Bulletin des Sociétés Chimiques Belges. ,vol. 95, pp. 73- 75 ,(2010) , 10.1002/BSCB.19860950109
A. Prasanna de Silva, H. Q. Nimal Gunaratne, Thorfinnur Gunnlaugsson, Mark Nieuwenhuizen, Fluorescent switches with high selectivity towards sodium ions: correlation of ion-induced conformation switching with fluorescence function Chemical Communications. pp. 1967- 1968 ,(1996) , 10.1039/CC9960001967
Christophe Dardonville, Jose´ Elguero, Isabel Rozas, Cristina Fernández-Castaño, Concepción Foces-Foces, Isabel Sobrados, Tautomerism of 1-(2′,4′-dinitrophenyl)-3-methyl-2-pyrazolin-5-one: theoretical calculations, solid and solution NMR studies and X-ray crystallography New Journal of Chemistry. ,vol. 22, pp. 1421- 1430 ,(1998) , 10.1039/A805415K
Robert Ditchfield, Self-consistent perturbation theory of diamagnetism Molecular Physics. ,vol. 27, pp. 789- 807 ,(1974) , 10.1080/00268977400100711
Nicola Armaroli, Gianluca Accorsi, Jean-Paul Gisselbrecht, Maurice Gross, Victor Krasnikov, Dimitris Tsamouras, Georges Hadziioannou, María J. Gómez-Escalonilla, Fernando Langa, Jean-François Eckert, Jean-François Nierengarten, Photoinduced processes in fullerenopyrrolidine and fullerenopyrazoline derivatives substituted with an oligophenylenevinylene moiety Journal of Materials Chemistry. ,vol. 12, pp. 2077- 2087 ,(2002) , 10.1039/B200432A
Marı́a J. Gómez-Escalonilla, Fernando Langa, Jean-Michel Rueff, Laurence Oswald, Jean-François Nierengarten, Synthesis of dumbbell-shaped bis-(pyrazolino[60]fullerene)-oligophenylenevinylene derivatives Tetrahedron Letters. ,vol. 43, pp. 7507- 7511 ,(2002) , 10.1016/S0040-4039(02)01769-0
K. N. Zelenin, A. R. Tugusheva, S. I. Yakimovich, V. V. Alekseev, E. V. Zerova, 5-Hydroxy-2-pyrazolines and Some of Their 1-Substituted Analogs Chemistry of Heterocyclic Compounds. ,vol. 38, pp. 668- 676 ,(2002) , 10.1023/A:1019909117505
Gautam R. Desiraju, Thomas Steiner, The Weak Hydrogen Bond: In Structural Chemistry and Biology ,(1999)
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)