High throughput chirped pulse Fourier-transform microwave spectroscopy of ethanol and water clusters
High throughput chirped pulse Fourier-transform microwave spectroscopy of ethanol and water clusters
复制标题
乙醇和水簇的高通量啁啾脉冲傅立叶变换微波光谱
DOI：
10.1039/d2cp01055k
复制
发表时间：
2022
影响因子：
3.3
通讯作者：
Blake, G. A.
中科院分区：
文献类型：
--
作者：
Dutton, S. E.;Blake, G. A.
本文讨论了一种新型高通量啁啾脉冲傅立叶变换微波（CP-FTMW）光谱仪的设计和性能，并通过鉴定乙醇三聚体和混合水的最低能量构象：乙醇三聚体来证明其有效性。从10 ~ 14 GHz的谱线中计算了这些三聚体的旋转常数，并与非谐波从头计算的结果进行了比较。正如预测的那样，所有的三聚体都有一个环状的供体-受体氢键结构，乙醇单体在最低能量结构中倾向于间扭构象。数据收集速度的提高和由此产生的灵敏度为高阶簇的旋转研究开辟了一条新的途径。
Here we discuss the design and performance of a novel high-throughput instrument for Chirped Pulse Fourier-transform Microwave (CP-FTMW) spectroscopy, and demonstrate its efficacy through the identification of the lowest energy conformers of the ethanol trimer and mixed water : ethanol trimers. Rotational constants for these trimers were calculated from observed lines in the spectra from 10 to 14 GHz, and compared to the results of anharmonic ab initio computations. As predicted, all trimers share a cyclic donor–acceptor hydrogen bonding structure, with the ethanol monomer favoring the gauche conformation in the lowest energy structures. The increased speed of data collection and resulting sensitivity opens a new avenue into rotational studies of higher order clusters.