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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Transferability of the Valence Ionization Intensities of Chemical Functional Groups between Molecules
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Transferability of the Valence Ionization Intensities of Chemical Functional Groups between Molecules

机译：分子间化学官能团的价电离强度的转移性

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摘要

The transferability of the valence ionization intensities of chemical functional groups is investigated with three common laboratory ionization sources (Ne Iα, 16.7 eV; He Iα, 21.1 eV; and He IIα, 40.8 eV) for a series of molecules. Each molecule contains two different functional groups that are well separated electronically and spatially by an alkane chain linker. The optimum length of the alkane chain between the functional groups is investigated. In this initial study, the functional groups are RCl, RBr, RSH, and RFc, where R is an alkane chain and Fc is ferrocene with an alkane chain bonded to one cyclopentadienyl ring. An additional feature of this study is that each functional group contains a molecular orbital with nearly pure atomic character, allowing comparison to theoretical atomic ionization cross-section ratios. In general, the observed photoelectron intensity changes are more gradual than those predicted by either theoretical atomic photoionization cross sections or by a complete Gelius analysis based on molecular orbital compositions obtained from electronic structure calculations. Experimentally, there is a high degree of transferability of the relative ionization intensities of the chemical functional groups between the molecules of this set. These results indicate that an empirical library of the relative ionization cross sections of chemical functional groups as a function of photon energy will be a useful aid to the study of more complex molecules and will provide an experimental foundation for further theoretical studies of molecular photoelectron cross sections.
机译：用一系列分子的三种常见实验室电离源（NeIα，16.7 eV; HeIα，21.1 eV; HeIIα，40.8 eV）研究了化学官能团的价电离强度的可转移性。每个分子都包含两个不同的官能团，这些官能团通过烷烃链连接剂在空间上电子隔开。研究了官能团之间烷烃链的最佳长度。在此初始研究中，官能团为RCl，RBr，RSH和RFc，其中R为烷烃链，Fc为二茂铁，烷烃链与一个环戊二烯基环键合。这项研究的另一个特点是，每个官能团均包含具有几乎纯原子特性的分子轨道，从而可以与理论原子电离截面比进行比较。通常，所观察到的光电子强度变化比通过理论原子光电离横截面或通过基于从电子结构计算获得的分子轨道组成的完整Gelius分析所预测的光电子强度变化更为渐进。实验上，该组分子之间化学官能团的相对电离强度具有高度的可转移性。这些结果表明，化学官能团的相对电离截面作为光子能量的函数的经验库将为研究更复杂的分子提供有用的帮助，并将为进一步的分子光电子截面理论研究提供实验基础。 。

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