Dipartimento di Scienze Biomediche e Biotecnologie, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy.
Phys Chem Chem Phys. 2010 May 14;12(18):4725-32. doi: 10.1039/b913213a. Epub 2010 Mar 17.
The infrared absorption (IR) and vibrational circular dichroism (VCD) spectra for five ketal molecules, three of which obtained from 1,2-diols and two from 1,3-diols, were recorded in the mid-IR region. The spectra have been satisfactorily reproduced by DFT calculations, even with not too large wavefunction basis sets, especially due to the low number of conformers to be considered. The mobility of some moieties provides a recognizable signature. A characteristic couplet of VCD bands attributed to normal modes involving the methine and a phenyl ring bonded to the stereogenic carbon atom is evidenced for two ketals of the series as a signature of the absolute configuration; due comparison with existing literature is made. A relation is discussed of the present VCD data with the literature VCD data of simple alcohols and diols.
记录了五个缩酮分子的中红外区域的红外吸收（IR）和振动圆二色性（VCD）光谱，其中三个是由 1,2-二醇获得的，两个是由 1,3-二醇获得的。通过 DFT 计算，即使使用不太大的波函数基组，也可以很好地再现这些光谱，这主要是由于需要考虑的构象体数量较少。一些部分的迁移提供了可识别的特征。对于该系列中的两个缩酮，由于与手性碳原子键合的亚甲基和苯环的正常模式涉及的特征 VCD 带偶联，证明了绝对构型的特征；由于与现有文献进行了比较。讨论了当前 VCD 数据与简单醇和二醇的文献 VCD 数据之间的关系。
