Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene-Water Complex by Rotational Spectroscopy

Silva Weslley G. D. P.; van Wijngaarden Jennifer

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Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene-Water Complex by Rotational Spectroscopy

机译：通过旋转光谱法表征噻吩水复合物中的大振幅运动和氢键相互作用

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The rotational fingerprint of the thiophene-water complex was investigated for the first time using Fourier transform microwave spectroscopy (7-20 GHz) aided by quantum mechanical calculations. Transitions for a single species were observed, and the rotational constants for the parent and O-18 isotopomers are consistent with a geometry that is highly averaged over a barrierless large-amplitude motion of water that interconverts two equivalent forms corresponding to the global minimum (B2PLYP-D3(BJ)/def2-TZVP). In this effective geometry, the water lies above the thiophene ring close to its sigma(v) plane of symmetry. The observed transitions are split by a second water-centered tunneling motion that exchanges its two protons by internal rotation about its C2 axis with a calculated barrier of similar to 2.7 kJ mol(-1) (B2PLYP-D3(BJ)/def2-TZVP). Based on quantum theory of atoms in molecules, noncovalent interaction, and symmetry-adapted perturbation theory analyses, the observed geometry enables two intermolecular interactions (O-H center dot center dot center dot pi and O-H center dot center dot center dot S) whose electrostatic and dispersive contributions favor formation of the thiophene-water complex.

机译：首次利用傅里叶变换微波光谱（7-20GHz）和量子力学计算研究了噻吩-水络合物的旋转指纹。观察到单一物种的跃迁，并且母体和O-18同位素的旋转常数与在无障碍大振幅水运动上高度平均的几何形状一致，该运动将对应于全球最小值（B2PLYP-D3（BJ）/def2 TZVP）的两种等效形式相互转换。在这种有效的几何结构中，水位于噻吩环的上方，靠近其σ（v）对称面。观察到的跃迁被第二次以水为中心的隧穿运动分割，该运动通过围绕其C2轴的内部旋转交换其两个质子，计算出的势垒类似于2.7 kJ mol（-1）（B2PLYP-D3（BJ）/def2 TZVP）。基于分子中原子的量子理论、非共价相互作用和对称性适应微扰理论分析，观察到的几何结构使两种分子间相互作用（O-H中心点-中心点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点-圆点）成为可能，其静电和色散贡献有利于形成噻吩-水络。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2021年第16期|共7页
作者
Silva Weslley G. D. P.; van Wijngaarden Jennifer;
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Univ Manitoba Dept Chem Winnipeg MB R3T 2N2 Canada;

Univ Manitoba Dept Chem Winnipeg MB R3T 2N2 Canada;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene-Water Complex by Rotational Spectroscopy

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