论文标题
四方键长度规则适用于两个典型芳香族和抗剖分分子
Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules
论文作者
论文摘要
在2000年，引入了一种非常简单的关系，该关系连接了三种不同多重性的异构分子状态的计算几何形状。这些涵盖了一个地面单线状态，即第一个激发的三重态以及相关的自由基阴离子和自由基阳离子。如果已知剩下的三个物种，则该规则可以预测其中一个物种的几何形状。在这里，我们验证该键长规则适用于两个小平面循环有机分子，即苯和环丁二烯，它们分别为芳香和抗脉络膜系统的典型示例。我们看到该规则在苯中效果很好，并且它对二甲体和抗血quinoidMinima独立起作用，尽管激进阴离子物种对正确的理论描述构成了挑战。
In 2000, a remarkably simple relationship was introduced, which connected the calculated geometries of isomolecular states of three different multiplicities. These encompass a ground singlet state, the first excited triplet state, as well as related radical anion and radical cation. The rule allows prediction of geometry of one of the species if the three remaining ones are known. Here, we verify applicability of this bond length rule for two small planar cyclic organic molecules, i.e. benzene and cyclobutadiene, which stand as prototypical examples of, respectively, aromatic and antiaromatic systems. We see that the rule works fairly well to benzene and it works independently for quinoid as well as for anti-quinoid minima, and despite the fact that radical anion species poses challenges for correct theoretical description.
