Photoelectron spectroscopy of terpenoids and prediction of their rate constants in atmospheric oxidation reactions |
| |
Authors: | XiaoPeng Wang ShengRui Tong MaoFa Ge WeiGang Wang DianXun Wang |
| |
Institution: | Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China |
| |
Abstract: | The electronic structures of six mono-terpenoids and two of their oxygenated derivatives were studied by He I photoelectron spectroscopy (PES). The observed bands were interpreted on the basis of empirical arguments and theoretical calculations. The first vertical ionization potentials for β-pinene, α-terpinene, terpinolene, γ -terpinene, limonene, myrcene, citral, and terpinene-4-ol were determined to be 8.73, 7.57, 8.26, 8.30, 8.53, 8.68, 8.71, and 8.77 eV, respectively. Most of these values have not been determined by PES before. The correlations of the first vertical ionization potentials of these compounds to the natural logarithms of rate constants for their reactions with the radicals OH, NO3, and O3 were determined. The correlation coefficients for their reactions with OH, NO3, and O3 were 0.97, 0.91, and 0.95, respectively. This method is a powerful technique for predicting the rate constants for the atmospheric oxidation reactions of terpenoids. |
| |
Keywords: | photoelectron spectroscopy ionization potential outer-valence Green&rsquo s function (OVGF) rate constant |
本文献已被 SpringerLink 等数据库收录! |
| 点击此处可从《中国科学通报(英文版)》浏览原始摘要信息 |
| 点击此处可从《中国科学通报(英文版)》下载免费的PDF全文 |
|