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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Relationship between the Broad OH Stretching Band of Methanol and Hydrogen-Bonding Patterns in the Liquid Phase
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Relationship between the Broad OH Stretching Band of Methanol and Hydrogen-Bonding Patterns in the Liquid Phase

机译：甲醇的宽OH伸展带与液相氢键模式的关系

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摘要

The OH stretching (ν_(OH)) band of methanol observed in condensed phase has been analyzed in terms of hydrogen-bonding patterns. Quantum chemical calculations for methanol clusters have revealed that broadening of the VOH envelope is reasonably reproduced by considering nearest and next-nearest neighbor interactions through hydrogen bonding. Because the hydrogen bond formed between donor (D) and acceptor (A) is cooperatively strengthened or weakened by a newly formed hydrogen bond at D or A, we have proposed the following notation for hydrogen-bonding patterns of monohydric alcohols: a_DDAd_Aa_A, where a is the number of protons accepted by D (a_D) or A (a_A), and d_A, is the number of protons donated by A. The indicator of the hydrogen-bond strength, which is given by M_(OH)=a_D+d_A-a_A, is correlated well with the vOu wavenumber of the methanol molecule D participating in the a_DDAd_Aa_A pattern. The correlation between M_(OH) and the hydrogen-bonding energy of the a_DDAd_Aa_A pattern has also been deduced from the calculation results for the clusters. The ν_(OH) bands of methanol measured in the CCl4 solution and pure liquid have been successfully analyzed by the method proposed here.
机译：已经根据氢键模式分析了在冷凝相中观察到的甲醇的OH拉伸（ν_（OH））谱带。甲醇团簇的量子化学计算表明，通过考虑氢键的最近邻点和最近邻点相互作用，可以合理地再现VOH包络线的扩大。由于在供体（D）和受体（A）之间形成的氢键通过在D或A处新形成的氢键而协同增强或减弱，因此我们对一元醇的氢键模式提出了以下符号：a_DDAd_Aa_A，其中a是D（a_D）或A（a_A）接受的质子数，而d_A是A捐赠的质子数。氢键强度的指标，由M_（OH）= a_D + d_A给出-a_A与参与a_DDAd_Aa_A模式的甲醇分子D的vOu波数很好地相关。 M_（OH）与a_DDAd_Aa_A图案的氢键能之间的相关性也已从这些簇的计算结果中推导出来。通过此处提出的方法已成功分析了在CCl4溶液和纯液体中测得的甲醇的ν_（OH）谱带。

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