Kakkar Rita, Dua Amita, Zaidi Sheza
Department of Chemistry, University of Delhi, Delhi, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Dec 31;68(5):1362-9. doi: 10.1016/j.saa.2007.02.021. Epub 2007 Mar 7.
The preparation of N-(p-ethylphenyl)thiobenzohydroxamic acid and its spectral properties are described in this paper. The preferred conformation of the acid is investigated by both infrared techniques and theoretical calculations at the DFT level. It is found that the acid exists in the cis thione (Z) form, rather than the trans form (E) in the gas phase. Both infrared spectroscopy and theoretical calculations show that this structure is stabilized by intramolecular hydrogen bonding.
本文描述了N-(对乙基苯基)硫代苯甲羟肟酸的制备及其光谱性质。通过红外技术和密度泛函理论(DFT)水平的理论计算研究了该酸的优选构象。结果发现,该酸在气相中以顺式硫酮(Z)形式存在,而非反式(E)形式。红外光谱和理论计算均表明,这种结构通过分子内氢键得以稳定。