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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms
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Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms

机译：从广义价键理论看臭氧和二氧化硫的电子结构：氢原子的添加

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摘要

Ozone (O-3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O-3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O-3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O-3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the pi systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O-3 and SO2. Further, we find that the pi system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.
机译：臭氧（O-3）和二氧化硫（SO2）是化合价等价电子物种，但它们的性质和反应性差异很大。特别地，O-3具有高反应活性，而SO2在化学上相对稳定。在本文中，我们研究了氢原子在O-3和SO2的末端原子以及这些物种的中心原子上的连续加成。众所周知，O-3的末端原子比SO2的末端原子更容易形成键。我们表明，在母体三原子物种中pi系统的电子结构的差异解释了向O-3和SO2的末端原子添加氢原子的差异。此外，我们发现SO2中的pi系统是重耦合的双键对偶，有助于将氢原子添加到硫原子上，从而产生稳定的HSO2和H2SO2种类。

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