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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The DDCI Method Applied to Reactivity: Chemiluminescent Decomposition of Dioxetane
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The DDCI Method Applied to Reactivity: Chemiluminescent Decomposition of Dioxetane

机译：DDCI方法应用于反应性：二氧环乙烷的化学发光分解

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This paper describes how the DDCI method can be applied to study the reactivity of dioxetane, a molecule that decomposes thermally into 2 formaldehyde molecules. One of these molecules is in an excited state that decays radiatively. Previous experimental and theoretical studies proposed that this decomposition takes place through a stepwise mechanism, but the relative relative energies of the two transition states involved in the reaction have been a source of controversy. While experimental evidence shows that the first transition state is higher in energy, one of the latest and most accurate theoretical studies does not produce the same results. In this paper the projection of the reaction path over the ground-state potential energy surface (PES) is calculated with a conventional method. We calculated the energies of the species on the excited states involved in the reaction by adding the energy of the vertical transition to the ground-state energies. To do so we use the DDCI method. which was specifically designed to calculate energy differences. The first transition state, located in the ground-state PES is found to be higher in energy than the second one, located in the T_1 PES. This result agreed with the experimental result.
机译：本文介绍了如何将DDCI方法用于研究二氧杂环丁烷的反应性，该化合物是一种热分解为2个甲醛分子的分子。这些分子之一处于辐射衰减的激发态。先前的实验和理论研究表明，这种分解是通过逐步机制进行的，但是参与该反应的两个过渡态的相对相对能量一直是引起争议的原因。尽管实验证据表明第一过渡态的能量较高，但最新，最准确的理论研究之一并未得出相同的结果。在本文中，通过常规方法计算了反应路径在基态势能表面（PES）上的投影。通过将垂直跃迁的能量与基态能量相加，我们计算了反应所涉及的激发态上物质的能量。为此，我们使用DDCI方法。专为计算能量差而设计。发现位于基态PES中的第一个过渡状态的能量高于位于T_1 PES中的第二个过渡状态的能量。该结果与实验结果一致。

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