Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment,The Journal of Physical Chemistry Letters

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Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.jpclett.7b03015
Dorit Shemesh ₁ , R. Benny Gerber _{1,

2}

Affiliation

The photochemistry of acrylic acid is of considerable atmospheric importance. However, the mechanisms and the time scales of the reactions involved are unknown. In this work, the products, yields, and reaction pathways of acrylic acid photochemistry are investigated theoretically by molecular dynamics simulations on the ππ* excited state. Two methods were used to describe the excited state: the semiempirical OM2/MRCI and the ab initio ADC(2). Over 100 trajectories were computed with each method. A rich variety of reaction channels including mechanisms, time scales, and yields are predicted for the single potential energy surface used. Main findings include: (1) Products predicted by the calculations are in good agreement with experiments; (2) ADC(2) seems to validate OM2/MRCI predictions on main aspects of mechanisms, but not on time scales. It is concluded that both semiempirical and ab initio molecular dynamics simulations have useful advantages for the description of photochemical dynamics of carboxylic acids.

中文翻译：

丙烯酸光诱导反应的分子动力学：产物，机理及与实验的比较

丙烯酸的光化学在大气中具有重要意义。然而，所涉及的反应的机理和时间尺度是未知的。在这项工作中，通过对ππ*激发态的分子动力学模拟，理论上研究了丙烯酸光化学的产物，产率和反应途径。两种方法用于描述激发态：半经验OM2 / MRCI和从头算ADC（2）。每种方法计算了100多个轨迹。对于所用的单个势能面，预测了多种反应通道，包括机理，时间尺度和产率。主要发现包括：（1）通过计算预测的产品与实验吻合良好；（2）ADC（2）似乎在机制的主要方面而不是在时间尺度上验证OM2 / MRCI的预测。

更新日期：2018-01-17

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