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您的检索式：作者名="Makroni Lily"
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| 1 | Multiple evaluations of atmospheric behavior between Criegee intermediates and HCHO: Gas-phase and air-water interface reaction显示文摘Given the high abundance of water in the atmosphere,the reaction of Criegee intermediates(CIs)with(H_(2)O)_(2) is considered to be the predominant removal pathway for CIs.However,recent experimental findings reported that the reactions of CIs with organic acids and carbonyls are faster than expected.At the same time,the interface behavior between CIs and carbonyls has not been reported so far.Here,the gas-phase and air-water interface behavior between Criegee intermediates and HCHO were explored by adopting high-level quantum chemical calculations and Born-Oppenheimer molecular dynamics(BOMD)simulations.Quantum chemical calculations evidence that the gas-phase reactions of CIs+HCHO are submerged energy or low energy barriers processes.The rate ratios speculate that the HCHO could be not only a significant tropospheric scavenger of CIs,but also an inhibitor in the oxidizing ability of CIs on SO_(x) in dry and highly polluted areas with abundant HCHO concentration.The reactions of CH_(2)OO with HCHO at the droplet’s surface follow a loop structure mechanism to produce i)SOZ(■),ii)BHMP(HOCH_(2)OOCH_(2)OH),and iii)HMHP(HOCH_(2)OOH).Considering the harsh reaction conditions between CIs and HCHO at the interface(i.e.,the two molecules must be sufficiently close to each other),the hydration of CIs is still their main atmospheric loss pathway.These results could help us get a better interpretation of the underlying CIs-aldehydes chemical processes in the global polluted urban atmospheres. | Tianlei Zhang Mingjie Wen Chao Ding Yongqi Zhang Xiaohui Ma Zhuqing Wang Makroni Lily Junhai Liu Rui Wang | 2023 | Journal of Environmental Sciences2023，，5： | 0 |
| 2 | 甲基乙烯基克里奇中间体的激发态动力学:不同的圆锥交叉点决定顺反构型的不同无辐射弛豫通道显示文摘本文为了揭示甲基乙烯基克里奇中间体(MVCI)的不同异构体的光化学过程的异同,进而深入理解甲基和乙烯基的不同贡献,在多参考态完全活化空间CASSCF和多参考态二阶微扰理论CASPT2水平开展了电子结构计算,并基于CASSCF方法进行了轨线面跃迁非绝热动力学模拟.结果表明,从第一激发态S1出发的优势反应通道为关环为双环氧乙烷的过程,其中,围绕C-O键为顺式的两种构型关环进度明显慢于反式,说明了乙烯基上的氢与端位氧原子间形成的分子内氢键约束了C-O键的旋转.更为重要的是,首次在克里奇中间体的光化学中发现,甲基和乙烯基两个重基团的协同作用造成C3原子处呈明显的三角锥化,进而在垂直区域导致两个结构不同、分别趋近顺式和反式构型的势能面交叉点.从不同初始构型出发的轨线,其无辐射跃迁对两类不同交叉点的偏好造成了各构型间显著不同的动力学行为. | 李亚珍 杨佳伟 Lily Makroni 王文亮 刘峰毅 | 2020 | Chinese Journal of Chemical Physics2020，33，5： | 0 |
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