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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen-Bonded Pyridine-WaterComplexes Studied by Density Functional Theory and Raman Spectroscopy
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Hydrogen-Bonded Pyridine-WaterComplexes Studied by Density Functional Theory and Raman Spectroscopy

机译：密度泛函理论和拉曼光谱研究氢键合吡啶-水配合物

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摘要

Density functional theory (DFT) at the B3LYP/6-31++G(d,p) level was employed to obtain the optimized geometries and vibrational spectra of several pyridind (Py)-water (W) complexes with stoichiometric rations ranging from 2:1 (Py_2W) 1:3 (Py_3W). The harmonic vibrational wavenumbers of pyridine ring modes and the fundamental modes of water were calculated in order to examine the influence of hydrogen bonding on the normal modes of both pyridine and water upon complexaton. The Raman spectra in the wavenumber region 960-1060 cm~(-1) covering the ring modes v_1 and v_(12) of pyridine (in Wilson's notation) as a function of pyridine mole fraction were recorded. The integrated Raman intensities in the isotropic components of the spectra were used to determine the relative concentration of "free" pyridine molecules in close neighborhood with other Py-W complexes. The combination of both experimental wavenumbers yielding the overall shift induced by the entirety of hydrogen-bonded complexes in the mixture and the DFT-derived vibrational wavenumbers of the isolated species provides the possiblity to probe concentration profiles as a function of pyridine mole fraction. The examination of the concentration dependence of line widths reveals that the counter competing influenes of different dynamic processes are simultaneously present in this binary mixture.
机译：使用B3LYP / 6-31 ++ G（d，p）级别的密度泛函理论（DFT）获得化学计量比范围为2的几种吡啶（Py）-水（W）配合物的优化几何形状和振动光谱：1（Py_2W）1：3（Py_3W）。计算吡啶环模和水的基本模的谐波振动波数，以研究氢键对吡啶和水的正模对络合作用的影响。记录了在960-1060 cm〜（-1）的波数区域中的拉曼光谱随吡啶摩尔分数的变化情况，该波数区域覆盖了吡啶的环模v_1和v_（12）（以威尔逊符号表示）。光谱各向同性分量中的积分拉曼强度用于确定与其他Py-W络合物紧邻的“游离”吡啶分子的相对浓度。两种实验波数的组合产生了由混合物中整个氢键结合的复合物引起的整体位移，而DFT衍生的分离物的振动波数的组合提供了探测浓度分布作为吡啶摩尔分数的函数的可能性。对线宽的浓度依赖性的检查揭示了在这种二元混合物中同时存在不同动态过程的反竞争影响物。

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