Sulaiman Media I, Yang Shengfu, Ellis Andrew M
Department of Chemistry, University of Leicester , University Road, Leicester, LE1 7RH, U.K.
J Phys Chem A. 2017 Feb 2;121(4):771-776. doi: 10.1021/acs.jpca.6b11170. Epub 2017 Jan 24.
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 (CHOH) 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 (CHOH)(HO) clusters, and in particular, we report the first IR spectra for (CHOH)(HO) and (CHOH)(HO). Supporting ab initio calculations suggest that, like the pure methanol clusters, cyclic structures are adopted by these mixed solvent clusters in helium droplets.
首次报道了氦纳米液滴中甲醇团簇在OH伸缩振动区域的红外（IR）光谱。观察到一系列简单的强吸收带，它们与这些团簇先前的气相研究结果几乎完美匹配，并且与三聚体及更大团簇的环状结构一致。这一发现不同于先前关于氦纳米液滴中(CHOH)团簇的报道，先前的报道聚焦于CO伸缩振动区域，并得出结论：虽然三聚体是环状的，但四聚体和五聚体基于环状三聚体核心采用支链结构。我们还给出了小(CHOH)(HO)团簇的初步数据，特别是，我们报道了(CHOH)(HO)和(CHOH)(HO)的首个红外光谱。支持性的从头算计算表明，与纯甲醇团簇一样，氦液滴中的这些混合溶剂团簇采用环状结构。
