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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Study of OCS Binding and Size-Selective Reactivity with Gold Clusters, Au-n(+) (n=1-10)
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Infrared Study of OCS Binding and Size-Selective Reactivity with Gold Clusters, Au-n(+) (n=1-10)

机译：与金簇，Au-N（+）（n = 1-10）的红外研究OCS结合和尺寸选择性反应性

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摘要

OCS binding to and reactivity with isolated gold cluster cations, Au-n(+) (n = 1-10), has been studied by infrared multiple photon dissociation (IR-MPD) spectroscopy in conjunction with quantum chemical calculations. The distribution of complexes AunSx(OCS)(m)(+) formed reflects the relative reactivity of different cluster sizes with OCS, under the multiple collision conditions of our ablation source. The IR-MPD spectra of Au-n(OCS)(+) (n = 3-10) clusters are interpreted in terms of either mu(1) or mu(2) S binding motifs. Analysis of the fragmentation products following infrared excitation of parent Au-n(OCS)(+) clusters reveals strongly size-selective (odd-even) branching ratios for OCS and CO loss, respectively. CO loss signifies infrared-driven OCS decomposition on the cluster surface and is observed to occur predominantly on even n clusters (i.e., those with odd electron counts). The experimental data, including fragmentation branching ratios, are consistent with calculated potential energy landscapes, in which the initial species trapped are molecularly bound entrance channel complexes, rather than global minimum inserted structures. Attempts to generate Rh-n(OCS)(+) and Pt-n(OCS)(+) equivalents failed; only sulfide reaction products were observed in the mass spectrum, even after cooling the cluster source to -100 degrees C.
机译：已经通过红外多光子解离（IR-MPD）光谱与量子化学计算，研究了与分离的金簇阳离子的结合和反应性与分离的金簇阳离子，Au-N（+）（n = 1-10）进行研究。形成的复合物AUNSX（OCS）（M）（+）的分布反映了在我们消融源的多碰撞条件下用OCS的不同簇尺寸的相对反应性。 AU-N（OCS）（+）（+）（+）（n = 3-10）簇的IR-MPD光谱是根据MU（1）或MU（2）S结合基序来解释的。在母体Au-N（OCS）（+）簇的红外激发后分离产物的分析揭示了OCS和CO损失的强大选择性（奇数）分支比。 CO损耗表示在簇表面上的红外驱动OCS分解，并且被观察到在甚至n簇上主要发生（即，具有奇数电子计数的簇）。包括碎片分支比例的实验数据与计算的潜在能量景观一致，其中捕获的初始物种是分子结合的入口通道复合物，而不是全局最小插入的结构。尝试生成RH-N（ocs）（+）和pt-n（ocs）等价物失败;甚至在将簇源冷却至-100℃后，在质谱中观察到硫化物反应产物。

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