Laurella Sergio L, Erben Mauricio F
CEQUINOR (UNLP, CONICET-CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Bv. 120 e/60 y 64 N° 1465, C.C. 962, 1900 La Plata, Buenos Aires, Argentina.
CEQUINOR (UNLP, CONICET-CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Bv. 120 e/60 y 64 N° 1465, C.C. 962, 1900 La Plata, Buenos Aires, Argentina.
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jul 5;164:40-2. doi: 10.1016/j.saa.2016.03.018. Epub 2016 Apr 4.
The title paper [1] reports a study on the spectroscopic and physicochemical properties of 1-(5-methyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (MTPN) based on experimental and theoretical data. The latter ones are based on the computed molecular structure for a rather unusual conformer. Here, after a careful analysis of the conformational space of MTPN, the most stable conformation was determined for the molecule isolated in a vacuum, which results to be 21.9kJ/mol more stable than the conformer reported previously. Our study also includes the closely related species 1-(5-trifluoromethyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (FMTPN). An intramolecular OH⋯N hydrogen bond determines the conformational behavior of the [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol group as demonstrated by Natural Bond Orbital population analysis.
标题论文[1]基于实验和理论数据报道了一项关于1-(5-甲基-[1,3,4]噻二唑-2-基)-吡咯烷-2-醇(MTPN)光谱和物理化学性质的研究。后者基于一个相当不寻常构象异构体的计算分子结构。在此，在对MTPN的构象空间进行仔细分析后，确定了真空中分离出的该分子最稳定的构象，其稳定性比先前报道的构象异构体高21.9kJ/mol。我们的研究还包括密切相关的物种1-(5-三氟甲基-[1,3,4]噻二唑-2-基)-吡咯烷-2-醇(FMTPN)。自然键轨道布居分析表明，分子内OH⋯N氢键决定了[1,3,4]噻二唑-2-基)-吡咯烷-2-醇基团的构象行为。
