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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Characterization and Photofragmentation Studies of the Benzimidazole Homodimer: Evidence for Excited-State Charge-Coupled Proton Transfer
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Characterization and Photofragmentation Studies of the Benzimidazole Homodimer: Evidence for Excited-State Charge-Coupled Proton Transfer

机译：苯并咪唑同源二聚体的表征及光折杂性研究：兴奋状态电荷耦合质子转移的证据

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摘要

The spectroscopic characterization of the benzimidazole (BIM) homodimer was carried out in a molecular beam in the ground state as well as in the cationic state using the R2PI and RIDIR methods. Primarily, interest in the dimer was due to the observation of a proton-transferred BIM fragment at energies well below its thermodynamic threshold (i.e., barely above the ionization energy of the dimer where fragmentation was not expected). The detailed photofragmentation studies of the homodimer combined with spectroscopic observations and quantum chemical computations of the excited states established that the proton transfer from one subunit to the other occurs via conical intersections connecting the locally excited state, the charge-transfer state, and the ground state. In this study, we have also determined the N-H center dot center dot center dot N hydrogen bond dissociation energy in the ground state and in the cationic state to be 10.36 +/- 0.14 and 27.55 +/- 0.20 kcal mol(-1), respectively. Incidentally, this happens to be the first such report on the dissociation energy of the N-H center dot center dot center dot N hydrogen bond.
机译：利用R2PI和RIDIR方法，在基态和阳离子态的分子束中对苯并咪唑（BIM）均二聚体进行了光谱表征。对二聚体的兴趣主要是由于观察到质子转移的BIM碎片的能量远低于其热力学阈值（即，几乎不高于二聚体的电离能，不期望碎片）。对同型二聚体的详细光碎裂研究，结合光谱观察和激发态的量子化学计算，确定质子从一个亚基转移到另一个亚基是通过连接局部激发态、电荷转移态和基态的锥形交叉点发生的。在本研究中，我们还测定了基态和阳离子态的N-H中心点N氢键离解能分别为10.36+/-0.14和27.55+/-0.20 kcal mol（-1）。顺便说一句，这是第一个关于N-H中心点中心点N氢键离解能的报道。

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