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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: Bonding in O-3 and SO2
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Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O-3 and SO2

机译：从广义价键理论看臭氧和二氧化硫的电子结构：O-3和SO2中的键合

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摘要

There are many well-known differences in the physical and chemical properties of ozone (O-3) and sulfur dioxide (SO2). O-3 has longer and weaker bonds than O-2, whereas SO2 has shorter and stronger bonds than SO. The O-O-2 bond is dramatically weaker than the O-SO bond, and the singlet triplet gap in SO2 is more than double that in O-3. In addition, O-3 is a very reactive species, while SO2 is far less so. These disparities have been attributed to variations in the amount of diradical character in the two molecules. In this work, we use generalized valence bond (GVB) theory to characterize the electronic structure of ozone and sulfur dioxide, showing O-3 does indeed possess significant diradical character, whereas SO2 is effectively a closed shell molecule. The GVB results provide critical insights into the genesis of the observed difference in these two isoelectronic species. SO2 possesses a recoupled pair bond dyad in the a ''(pi) system, resulting in SO double bonds. The pi system of O-3, on the other hand, has a lone pair on the central oxygen atom plus a pair of electrons in orbitals on the terminal oxygen atoms that give rise to a relatively weak pi interaction.
机译：臭氧（O-3）和二氧化硫（SO2）的物理和化学性质存在许多众所周知的差异。 O-3的键长于和弱于O-2，而SO2的键短而强于SO。 O-O-2键显着弱于O-SO键，SO2中的单重态三重态间隙是O-3中的三重态间隙的两倍以上。另外，O-3是一种非常活泼的物质，而SO2则要少得多。这些差异被归因于两个分子中双基特征量的变化。在这项工作中，我们使用广义价键（GVB）理论来表征臭氧和二氧化硫的电子结构，表明O-3确实具有显着的双自由基特性，而SO2实际上是封闭的壳分子。 GVB结果提供了对这两个等电子物质中观察到的差异的成因的重要见解。 SO 2在一个π系统中具有一个重新偶合的双键双性体，从而产生了SO双键。另一方面，O-3的pi系统在中心氧原子上具有一个孤对，在末端氧原子上的轨道中具有一对电子，这会导致相对弱的pi相互作用。

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