School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Feb 15;267(Pt 2):120589. doi: 10.1016/j.saa.2021.120589. Epub 2021 Nov 16.
The 1,4-pentadien-3-ol and its monohydrate have been characterized by microwave spectroscopy in combination with theoretical computations. Experiments and ab initio calculations revealed that the 1,4-pentadien-3-ol monomer prefers a configuration with one vinyl being syn to the hydroxyl oxygen and the hydroxyl hydrogen toward the skew arranged vinyl, which therefore makes possible simultaneous CH···O and OH···π interactions. The observed monohydrate corresponds to the global minimum predicted theoretically, which is stabilized through a primary OH···O hydrogen bond together with a much weaker OH···π hydrogen bond. The NCI analyses, NBO calculation and SAPT method were applied to further elucidate the characteristics of hydrogen bonds in the 1,4-pentadien-3-ol···water complex.
1,4-戊二烯-3-醇及其一水合物已通过微波光谱学与理论计算相结合的方法进行了表征。实验和从头算计算表明，1,4-戊二烯-3-醇单体倾向于一种构型，其中一个乙烯基与羟基氧呈顺式，羟基氢朝向倾斜排列的乙烯基，这使得同时存在 CH···O 和 OH···π 相互作用成为可能。观察到的一水合物对应于理论上预测的全局最小稳定结构，通过主要的 OH···O 氢键以及较弱的 OH···π 氢键来稳定。NCI 分析、NBO 计算和 SAPT 方法被应用于进一步阐明 1,4-戊二烯-3-醇···水配合物中氢键的特性。
