Department of Physical Chemistry II, Ruhr-Universität Bochum, 44780 Bochum, Germany.
J Chem Phys. 2017 Mar 21;146(11):114306. doi: 10.1063/1.4978482.
The infrared spectrum of allyl:water clusters embedded in helium nanodroplets was recorded. Allyl radicals were produced by flash vacuum pyrolysis and trapped in helium droplets. Deuterated water was added to the doped droplets, and the infrared spectrum of the radical water aggregates was recorded in the frequency range 2570-2820 cm. Several absorption bands are observed and assigned to 1:1 and 1:2 allyl:DO clusters, based on pressure dependent measurements and accompanying quantum chemical calculations. The analysis of the 1:1 cluster spectrum revealed a tunneling splitting as well as a combination band. For the 1:2 cluster, we observe a water dimer-like motif that is bound by one π-hydrogen bond to the allyl radical.
水团簇嵌入氦纳米液滴的红外光谱被记录下来。烯丙基自由基通过闪蒸真空热解产生，并被捕获在氦液滴中。向掺杂液滴中添加重水，并在 2570-2820cm 的频率范围内记录自由基水聚集体的红外光谱。观察到几个吸收带，并根据压力相关测量和伴随的量子化学计算将其分配给 1:1 和 1:2 烯丙基：DO 团簇。对 1:1 簇光谱的分析揭示了隧道分裂以及组合带。对于 1:2 簇，我们观察到一个类似于水二聚体的结构，它通过一个π氢键与烯丙基自由基结合。
