Structures and internal dynamics of diphenylether and its aggregates with water,Physical Chemistry Chemical Physics

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Structures and internal dynamics of diphenylether and its aggregates with water
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-10-16 , DOI: 10.1039/d0cp04104a
M. Fatima _{1,

2,

3,

4,

5} , D. Maué _{3,

6,

7,

8} , C. Pérez _{1,

2,

3,

4,

5} , D. S. Tikhonov _{1,

2,

3,

4,

5} , D. Bernhard _{3,

6,

7,

8} , A. Stamm _{3,

6,

7,

8} , C. Medcraft _{1,

2,

3,

4,

5} , M. Gerhards _{3,

6,

7,

8} , M. Schnell _{1,

2,

3,

4,

5}

Affiliation

We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics of diphenylether and its aggregates with up to three water molecules by employing molecular beam experiments. The application of stimulated Raman/UV and IR/UV double resonance methods as well as chirped-pulse Fourier transform microwave spectroscopy in combination with quantum-chemical computations yield the energetically preferred monomer and cluster geometries. Furthermore, the complex internal dynamics of the diphenylether monomer and the one-water clusters are analysed. In the cluster with three water molecules, water forms a cyclic structure similar to the isolated water trimer. The interactions ruling the structures of the higher-order water clusters are a combination of the ones identified for the two monohydrate isomers, with dispersion being a decisive contribution for systems that have a delicate energetic balance between different hydrogen-bonded arrangements of similar energy.

中文翻译：

二苯醚及其聚集体与水的结构和内部动力学

我们通过分子束实验报告了对多达三个水分子的二苯醚及其聚集体的结构和内部动力学的详细多光谱分析。受激拉曼/紫外和红外/紫外双共振方法的应用，以及ier脉冲傅立叶变换微波光谱技术与量子化学计算的结合，产生了能量上优选的单体和团簇几何形状。此外，分析了二苯醚单体和一水团簇的复杂内部动力学。在具有三个水分子的簇中，水形成类似于孤立的三聚体的环状结构。决定高阶水团簇结构的相互作用是为两种一水合物异构体确定的相互作用的组合，

更新日期：2020-10-17

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