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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The hydrogen-bonded 2-pyridone dimer model system. 2. Femtosecond mid-infrared pump-probe study
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The hydrogen-bonded 2-pyridone dimer model system. 2. Femtosecond mid-infrared pump-probe study

机译：氢键2-吡啶酮二聚体模型系统。 2.飞秒中红外泵浦探头研究

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摘要

2-Pyridone (PD) tautomerises to 2-hydroxypyridine (HP) in liquid solution, the equilibrium of which is solvent dependent. Dimerization of PD and HP leads to the cyclic dimers (PD)_2, (HP)_2, and (PD-HP). A combined NMR and FT-IR study [Szyc, ? et al. J. Phys. Chem. A 2010, 114, 7749-7760] has shown that solutions of 2-pyridone in CD_2Cl _2 constitute mainly PD-CD_2Cl_2 solute-solvent complexes and cyclic dimers (PD)_2. Because of a lack of specific marker modes, a contribution of the cyclic dimer (HP)_2 to the NH/OH stretching absorption between 2400 and 3300 cm~(-1) could not be fully ruled out. Here, we present the first ultrafast infrared (IR) pump-probe experiments on the NH/OH stretching region of a solution of 2-pyridone in CD_2Cl_2. The temporally and spectrally resolved data reveal different rate-like relaxation processes with time constants between 150 fs and 20 ps as well as coherent low-frequency oscillations due to hydrogen bond modes. An analysis shows that the transient behavior is dominated by a single hydrogen bonded species. We compare the low-frequency wavepacket motions, observed with 99 and 150 cm~(-1) frequencies, with literature values as well as our quantum chemical calculations and conclude that this single molecular species is cyclic (PD)_2.
机译：2-吡啶酮（PD）在液体溶液中互变异构为2-羟基吡啶（HP），其平衡取决于溶剂。 PD和HP的二聚导致环状二聚体（PD）_2，（HP）_2和（PD-HP）。 NMR和FT-IR组合研究[Szyc，？等。 J.物理化学[2010，114，7749-7760]已经显示2-吡啶酮在CD_2Cl _2中的溶液主要构成PD-CD_2Cl_2溶质-溶剂络合物和环状二聚体（PD）_2。由于缺少特定的标记模式，不能完全排除环状二聚体（HP）_2对2400和3300 cm〜（-1）之间的NH / OH拉伸吸收的贡献。在这里，我们介绍了第一个超快的红外（IR）泵浦实验在2-吡啶酮在CD_2Cl_2中的溶液的NH / OH拉伸区域上。时间和频谱解析数据揭示了不同的速率样弛豫过程，其时间常数在150 fs和20 ps之间，并且由于氢键模式而产生了相干的低频振荡。分析表明，瞬态行为受单个氢键物种控制。我们将在99和150 cm〜（-1）频率下观察到的低频波包运动与文献值以及我们的量子化学计算进行了比较，得出的结论是该单个分子种类是循环的（PD）_2。

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