Abstract

We present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded from 9 to over 28 eV revealed many ionization states with the first adiabatic ionization energies found to be 9.977 eV and 9.959 eV for methyl butyrate and methyl valerate, respectively. Ab initio calculations have been performed in order to help assign the photoabsorption and photoelectron features. Photolysis life times in the atmosphere were calculated revealing that photolysis is not competitive over hydroxyl radical scavenging in the process of removal of these esters from the atmosphere.

Graphical abstract

中文翻译：

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关于丁酸甲酯和戊酸甲酯的电子结构

摘要

我们提出了两种脂族酯：丁酸甲酯和戊酸甲酯的电子结构分析的新颖结果。在能量范围4.0–10.8 eV上收集并分析了高分辨率的光吸收光谱，结果表明，这两个分子不仅具有从HOMO到LUMO跃迁的清晰带，而且还具有与第一个里德堡价跃迁相关的振动电子结构。从9到超过28 eV记录的光电子能谱显示出许多电离态，丁酸甲酯和戊酸甲酯的第一绝热电离能分别为9.977 eV和9.959 eV。为了帮助分配光吸收和光电子特征，已经进行了从头算。

图形概要