Infrared Spectroscopy of Methanol and Methanol/Water Clusters in Helium Nanodroplets: The OH Stretching Region

被引:35
作者
Sulaiman, Media I. [1 ]
Yang, Shengfu [1 ]
Ellis, Andrew M. [1 ]
机构
[1] Univ Leicester, Dept Chem, Univ Rd, Leicester LE1 7RH, Leics, England
基金
英国工程与自然科学研究理事会;
关键词
DENSITY-FUNCTIONAL THEORY; WATER-METHANOL; AB-INITIO; BINDING-ENERGIES; MATRIX-ISOLATION; SPECTRA; COMPLEXES; NITROGEN; HEXAMER; DIMER;
D O I
10.1021/acs.jpca.6b11170
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Infrared (IR) spectra of methanol clusters in helium nanodroplets are reported in the OH stretching region for the first time. A simple series of intense bands are seen which almost perfectly match previous gas phase studies of these clusters and which are consistent with cyclic structures for the trimer and larger clusters. This finding differs from an earlier report of (CH3OH)(n) clusters in helium nanodroplets, which focused on the CO stretching region and concluded that while the trimer was cyclic, the tetramer and pentamer adopted branched structures based on a cyclic trimer core. We also present preliminary data for small (CH3OH)(n)(H2O) clusters, and in particular, we report the first IR spectra for (CH3OH)(2)(H2O) and (CH3OH)(3)(H2O). Supporting ab initio calculations suggest that, like the pure methanol clusters, cyclic structures are adopted by these mixed solvent clusters in helium droplets.
引用
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页码:771 / 776
页数:6
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