J. Mol. Struct., 689, 251-254 (2004)


The structure of 1-formyl-3-phenyl-D2-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)

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.