Dipartimento di Chimica "G. Ciamician". Università di Bologna , Via Selmi 2, I-40126 Bologna, Italy.
J Phys Chem A. 2013 Dec 19;117(50):13500-3. doi: 10.1021/jp407175r. Epub 2013 Sep 6.
The rotational spectra of the normal and deuterated species of the acrylic acid-trifluoroacetic acid complex have been assigned for both cis and trans conformations with the pulsed jet Fourier transform microwave technique. Relative intensity measurements suggest that the cis species is more stable than the trans one, in agreement with the ab initio results. The deuteration of the carboxylic groups generates an increase of the distance between the two moieties of the complex (Ubbelohde effect) and prevents the possibility of locating the OH hydrogen atoms. The changes of the Paa planar moment of inertia upon OH → OD substitution allowed for a quantitative estimate of the Ubbelohde effect.
采用脉冲喷射傅里叶变换微波技术，对顺式和反式丙烯酸-三氟乙酸复合物的正常和氘代物种的旋转光谱进行了分配。相对强度测量表明，顺式物种比反式物种更稳定，这与从头算结果一致。羧酸基团的氘代会增加复合物两个部分之间的距离（乌贝罗特效应），并阻止定位 OH 氢原子的可能性。OH → OD 取代时 Paa 面惯性矩的变化允许对乌贝罗特效应进行定量估计。
