Identification of conformational structures of 2-phenylethanol and its singly hydrated complex by mass selective high-resolution spectroscopy and ab initio calculations

Karaminkov R; Chervenkov S; Neusser HJ

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Identification of conformational structures of 2-phenylethanol and its singly hydrated complex by mass selective high-resolution spectroscopy and ab initio calculations

机译：通过质谱选择性高分辨率和从头算计算鉴定2-苯基乙醇及其单水合物的构象结构

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摘要

The flexible prototype molecule 2-phenylethanol (2-PE) and its singly hydrated complex have been investigated in a cold supersonic beam by a combination of high-resolution two-color R2PI spectroscopy and quantum chemistry ab initio calculations. The existence of two monomer structures separated by a high potential energy barrier, gauche and anti ones, was proven. Higher energy conformers are supposed to relax to the observed ones during the jet expansion process. We have identified the conformational structure of the complex between 2-PE and water, which corresponds to water binding to the most stable gauche conformer. No detectable structural changes of the host 2-PE molecule have been observed upon attachment of a single water molecule. A conformational relaxation mechanism is suggested also for the 2-PE center dot H2O complex.

机译：通过结合高分辨率双色R2PI光谱学和量子化学从头计算，在冷超声束中研究了柔性原型分子2-苯基乙醇（2-PE）及其单水合配合物。事实证明，存在被高势能势垒（gauche和anti）隔开的两个单体结构。在射流膨胀过程中，高能顺应剂会松弛到所观察到的。我们已经确定了2-PE和水之间的复合物的构象结构，这对应于水与最稳定的薄纱构象异构体的结合。附着单个水分子后，未观察到宿主2-PE分子可检测到的结构变化。还提出了2-PE中心点H 2 O络合物的构象松弛机制。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第5期|共10页
作者
Karaminkov R; Chervenkov S; Neusser HJ;
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MILLIMETER-WAVE SPECTROSCOPY; ELECTRONIC-TRANSITION MOMENT; UV SPECTROSCOPY; SUPERSONIC JET; ULTRAVIOLET SPECTROSCOPY; WATER CLUSTERS; GAS-PHASE; NEUROTRANSMITTERS; MOLECULES; ALCOHOL;

机译：毫米波光谱;电子跃迁矩;紫外光谱;超音速射流;超声分析;水团簇;气相;神经递质;分子;醇;

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机译：通过质谱选择性高分辨率和从头算计算鉴定2-苯基乙醇及其单水合物的构象结构
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Identification of conformational structures of 2-phenylethanol and its singly hydrated complex by mass selective high-resolution spectroscopy and ab initio calculations

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