Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band
Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band
复制标题
对称甲基伸缩带中甲醇和甲醇-水的氦溶剂化簇的激光光谱
DOI：
10.1021/acs.jpca.2c08327
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Raston, Paul L.
中科院分区：
文献类型：
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作者：
Asiamah, Maameyaa;Raston, Paul L.
研究了甲醇和甲醇-水分子团簇在CD 3OH和CD 3 OD的对称伸缩带CD 3上的中红外光谱。我们发现，这条带的位置提供了一个有用的签名的一般类型的氢键簇，它与。我们的结果与先前报道的OH伸缩区的结果一致（Sulaiman，M.一、Yang，S.;埃利斯A. M.J.Phys.Chem.A2017，121，771 - 776），因为从三聚体到五聚体的甲醇簇是环状的，并且具有一个水分子（和至少两个甲醇分子）的混合簇也是环状的。我们还提供了证据表明，甲醇三聚体采用椅子状结构（相对于碗状），具有大量水分子的混合簇也是环状的，并且支化的甲醇簇有助于较大甲醇簇中的耗尽信号。我们进行了双混合DFT计算，支持这些解释。
Mid-infrared spectra of methanol and methanol–water clusters have been investigated in the symmetric CD3stretching band of CD3OH and CD3OD. We find that the position of this band provides a useful signature of the general type of hydrogen-bonded cluster it is associated with. Our results are consistent with those previously reported in the OH stretching region (Sulaiman, M. I.; Yang, S.; Ellis, A. M.J. Phys. Chem. A2017, 121, 771−776) in that methanol clusters from the trimer to the pentamer are cyclic and that mixed clusters with one water molecule (and at least two methanol molecules) are also cyclic. We additionally provide evidence that the methanol trimer adopts a chair-like structure (as opposed to bowl-like), that mixed clusters with a larger number of water molecules are also cyclic, and that branched methanol clusters contribute to the depletion signal in larger methanol clusters. We performed double-hybrid DFT calculations which support these interpretations.