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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effects of Alkyl Groups on Excess-Electron Binding to Small-Sized Secondary Amide Clusters: A Combined Experimental and Computational Study
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Effects of Alkyl Groups on Excess-Electron Binding to Small-Sized Secondary Amide Clusters: A Combined Experimental and Computational Study

机译：烷基对小尺寸仲酰胺簇过量结合的影响：一种实验和计算研究

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摘要

Excess-electron binding to dimers and trimers of secondary amide molecules' was studied by a combination of photoelectron spectroscopy and theoretical calculations, Vertical detachment energies (VDEs) of the cluster anions were measured in the range of a few hundred millielectronvolts. We found a tendency for VDE to decline with extension of alkyl side chains. It was fairly reproduced by results of quantum chemical calculations based on density functional theory. For the optimized structures of the cluster anions, the excess electron is located diffusively around the dangling NH group of the hydrbgen-bond acceptor molecule. Dipole moment values calculated for the vertically detached neutrals are consistent with the motif of dipole-bound anions. Alkyl groups: are likely to inhibit a close interaction, between the excess electron and amide groups. It appears to be incompatible with previonsly reported trend that the yield of the turner anions is enhanced With extension of the side chains.
机译：通过光电子谱和理论计算的组合研究了与二次酰胺分子的二聚体和三聚体的过量结合，簇阴离子的垂直分离能量（VDE）在几百毫米电池的范围内测量。我们发现VDE倾向于延伸烷基侧链的延伸。基于密度泛函理论，通过量子化学计算结果相当复制。对于簇阴离子的优化结构，过量的电子围绕垂直的NH组散向粘合受体分子的偏扩。针对垂直分离中性计算的偶极力矩值与偶极子结束阴离子的基序一致。烷基：可能抑制过量的电子和酰胺基之间的密切相互作用。它看起来与防水报告的趋势不相容，使得挡板阴离子的产量随着侧链的延伸而增强。

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