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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cavity-Enhanced Overtone Spectroscopy of Methanol in Aprotic Solvents: Probing Solute-Solvent Interactions and Self-Associative Behavior
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Cavity-Enhanced Overtone Spectroscopy of Methanol in Aprotic Solvents: Probing Solute-Solvent Interactions and Self-Associative Behavior

机译：非质子溶剂中甲醇的腔增强泛音谱：探索溶质-溶剂相互作用和自缔合行为。

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摘要

Methanol in aprotic solvents can serve as a case study for self-association via hydrogen-bonding, which is an important process in many biological and environmental systems. Incoherent broadband cavity-enhanced absorption spectroscopy (IBBCEAS), which provides enhanced sensitivity relative to conventional single-pass absorption techniques, has been used to characterize the third "free" O-H stretching overtone of methanol in four aprotic solvents (CCl_4, CHCl_3, CH2Cl_2, and C_6H_6), including the transition wavenumber, bandwidth, and molar absorptivity. The absorption band characteristics indicate an increasing degree of nonspecific methanol-solvent interaction with increasing solvent dielectric constant, except in the case of benzene, which shows evidence of a specific, H-π interaction. Density functional theory with the polarizable continuum model was used to complement the results by assessing the accuracy of computational methods for calculating anharmonic O-H stretching frequencies. Finally, the self-association of methanol in these solvents at 298 K was also investigated using the concentration dependence of the overtone absorption intensity. The propensity for methanol's self-association in the solvents studied increases in the order: CH_2Cl_2 ～ CHCl_3 < C_6H_6 < CCl_4.
机译：非质子溶剂中的甲醇可以作为通过氢键进行自缔合的案例研究，这是许多生物和环境系统中的重要过程。非相干宽带腔增强吸收光谱（IBBCEAS）相对于传统的单程吸收技术提供了更高的灵敏度，已被用来表征甲醇在四种非质子溶剂（CCl_4，CHCl_3，CH2Cl_2，和C_6H_6），包括跃迁波数，带宽和摩尔吸收率。吸收带的特性表明，随着溶剂介电常数的增加，非特异性甲醇-溶剂相互作用的程度增加，但苯除外，这表明存在特定的H-π相互作用。密度泛函理论与可极化连续体模型被用于通过评估计算非谐波O-H拉伸频率的计算方法的准确性来补充结果。最后，还利用泛音吸收强度的浓度依赖性研究了在298 K下这些溶剂中甲醇的自缔合。甲醇在溶剂中的自缔合趋势依次为：CH_2Cl_2〜CHCl_3

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