Molecular structure of (E)-benzaldehyde oxime from gas-phase electron diffraction, quantum-chemical calculations and microwave spectroscopy

作者：Kuze Nobuhiko^*; Sakaizumi Takeshi; Ohashi Osamu; Yokouchi Yutaka; Iijima Kinya

来源：Journal of Molecular Structure, 2010, 978(1-3): 195-200.

DOI：10.1016/j.molstruc.2010.02.042

• Molecular conformation
• Gas-phase electron diffraction
• Benzaldehyde oxime
• Ab initio calculation
• Rotational spectroscopy

The gas-phase structure of (E)-benzaldehyde oxime (C(6)H(5)-CH = NOH), has been determined by gas-phase electron diffraction (CED), microwave spectroscopy (MW) and quantum-chemical calculations. Two sets of the data analyses were performed. One was GED + MW data analysis with a small-amplitude vibrational model. A planar conformation for this molecule was adopted in the analysis. Another was GED data analysis of a large-amplitude motion of the C-C torsion. The potential minimum was located on the planar conformation of this molecule. Above two sets of the data analyses were led to the one consistent result that showed good agreement between the experimental and calculated molecular intensities.

• 出版日期2010-8-20