The structure of 1-formyl-3-phenyl-Δ-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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The structure of 1-formyl-3-phenyl-Δ-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)

Authors:	I Alkorta A Fruchier GPA Yap

Institution:	^a Instituto de Qu?́mica Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain ^b UMR 5076, E.N.S.C.M., 8 rue de l'Ecole Normale, F-34296 Montpellier Cédex 5, France ^c Department of Chemistry and Biochemistry, University of Delaware, Newark DE 19716, USA

Abstract:	The molecular structure of 1-formyl-3-phenyl-Δ²-pyrazoline was determined by X-ray crystallography (triclinic, P-1). The geometry thus obtained was compared with that obtained by DFT calculations. The GIAO method was used to calculate absolute shieldings, which agree conveniently with those measured by ¹³C and ¹⁵N NMR. The title compound appears to be an essentially planar molecule.

Keywords:	Pyrazoline Crystal structure ¹³C NMR ¹⁵N NMR DFT GIAO calculations
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