Infrared Spectroscopy of Methanol and Methanol/Water Clusters in Helium Nanodroplets: The OH Stretching Region.
Infrared Spectroscopy of Methanol and Methanol/Water Clusters in Helium Nanodroplets: The OH Stretching Region.
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DOI：
10.1021/acs.jpca.6b11170
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发表时间：
2017-01
期刊：
影响因子：
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通讯作者：
M. I. Sulaiman;Shengfu Yang;A. Ellis
中科院分区：
文献类型：
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作者：
M. I. Sulaiman;Shengfu Yang;A. Ellis
首次报道了氦纳米液滴中甲醇团簇在OH伸缩区的红外光谱。一个简单的一系列的强烈的频带被认为是几乎完美地匹配这些集群的气相研究，这是一致的三聚体和较大的集群的环状结构。这一发现不同于早期报道的（CH3OH）n团簇在氦nanodrops，其重点是CO拉伸区域，并得出结论，虽然三聚体是环状的，四聚体和五聚体采用基于环状三聚体核心的支链结构。我们还提出了初步的数据，小（CH_3OH）_n（H_2O）团簇，特别是，我们报告的第一个红外光谱（CH_3OH）2（H_2O）和（CH_3OH）3（H_2O）。支持从头计算表明，像纯甲醇集群，环状结构通过这些混合溶剂团簇在氦滴。
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.