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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Three Dimensional Triply Resonant Sum Frequency Spectroscopy Revealing Vibronic Coupling in Cobalamins: Toward a Probe of Reaction Coordinates
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Three Dimensional Triply Resonant Sum Frequency Spectroscopy Revealing Vibronic Coupling in Cobalamins: Toward a Probe of Reaction Coordinates

机译：三维三维共振和频谱频率光谱，揭示钴胺蛋白振动偶联的振动偶联：朝向反应坐标探头

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摘要

Triply resonant sum frequency (TRSF) spectroscopy is a fully coherent mixed vibrational-electronic spectroscopic technique that is ideally suited for probing the vibrational-electronic couplings that become important in driving reactions. We have used cyanocobalamin (CNCb1) and deuterated aquacobalamin (D(2)OCbl(+)) as model systems for demonstrating the feasibility of using the selectivity of coherent multidimensional spectroscopy to resolve electronic states within the broad absorption spectra of transition metal complexes and identify the nature of the vibrational and electronic state couplings. We resolve three short and long axis vibrational modes in the vibrationally congested 1400-1750 cm(-1) region that are individually coupled to different electronic states in the 18 000-21 000 cm(-1) region but have minimal coupling to each other. Double resonance with the individual vibrational fundamentals and their overtones selectively enhances the corresponding electronic resonances and resolves features within the broad absorption spectrum. This work demonstrates the feasibility of identifying coupling between different pairs of vibrational states with different electronic states that together form the reaction coordinate surface of transition metal enzymes.
机译：三个共振和频率（TRSF）光谱是一种完全相干的混合振动 - 电子光谱技术，理想地适用于探测在驱动反应中变得重要的振动电子耦合。我们使用氰基胺（CNCB1）和氘代Aquacobalamin（D（2）OCBL（+））作为模型系统，以证明使用相干多维光谱选择性的可行性来解决过渡金属复合物的宽吸收光谱内的电子状态并识别振动和电子状态联轴器的性质。我们解决了三个短轴的振动振动模式，在振动拥塞的1400-1750cm（-1）区域中，在18 000-21 000cm（-1）区域中单独耦合到不同的电子状态，但彼此具有最小的耦合。随着个体振动基本面的双重共振，其overtones选择性地增强了相应的电子共振，并解决了广泛吸收光谱内的特征。该工作证明了使用不同电子状态的不同电子状态识别不同对振动状态之间的耦合的可行性，其一起形成过渡金属酶的反应坐标表面。

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