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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Structure of the Protonated Adenine Dimer by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations
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The Structure of the Protonated Adenine Dimer by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations

机译：红外多光子离解光谱法研究质子化腺嘌呤二聚体的结构和电子结构计算

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The infrared multiple photon dissociation (IRMPD) spectrum of electrosprayed adenine proton-bound dimers were recorded in the gas-phase inside the cell of a Fourier transform ion cyclotron resonance spectrometer coupled to a tunable optical parametric oscillator/amplifier infrared laser. While gas-phase B3LYP/6-31+G(d,p) calculations indicate that the four lowest isomers are essentially isoenergetic, comparisons of the experimental and predicted IR spectra suggest that only two of the four isomers are observed in the experiment. However, computed solvation effects, as modeled using both a polarizable continuum model and microsolvation with five explicit water molecules, preferentially stabilize these two observed isomers, consistent with the interpretation of the IRMPD spectra. This work shows that for these small species the solvent-phase structure is preserved. It also demonstrates the potential danger of using gas-phase calculations to predict the structures of gaseous ions born in solution, such as those from an electrospray source.
机译：电喷雾腺嘌呤质子结合的二聚体的红外多光子离解（IRMPD）光谱记录在与可调光学参量振荡器/放大器红外激光器耦合的傅里叶变换离子回旋共振光谱仪的电池内部气相中。虽然气相B3LYP / 6-31 + G（d，p）计算表明四个最低的异构体基本上是等能量的，但实验和预测的红外光谱的比较表明，在实验中仅观察到四个异构体中的两个。但是，计算的溶剂化效果（使用可极化连续体模型和具有五个显式水分子的微溶剂化模型模拟）优先稳定了这两个观察到的异构体，这与IRMPD光谱的解释一致。这项工作表明，对于这些小分子，溶剂相结构得以保留。它还证明了使用气相计算来预测溶液中所生气态离子（例如来自电喷雾源的气态离子）的结构的潜在危险。

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