Dutton S E, Blake G A
Division of Chemistry and Chemical Engineering, California Institute of Technology, 1200 E California Blvd., Pasadena, CA 91125, USA.
Phys Chem Chem Phys. 2022 Jun 8;24(22):13831-13838. doi: 10.1039/d2cp01055k.
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 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.
在此，我们讨论了一种用于啁啾脉冲傅里叶变换微波（CP-FTMW）光谱学的新型高通量仪器的设计与性能，并通过鉴定乙醇三聚体和水-乙醇混合三聚体的最低能量构象来证明其功效。这些三聚体的转动常数是根据在10至14 GHz光谱中观测到的谱线计算得出的，并与非谐计算结果进行了比较。正如所预测的那样，所有三聚体都具有环状供体-受体氢键结构，在最低能量结构中乙醇单体倾向于gauche构象。数据收集速度的提高以及由此产生的灵敏度为高阶团簇的转动研究开辟了一条新途径。
