Graph-topological approach to magnetic properties of benzenoid hydrocarbons
Graph-topological approach to magnetic properties of benzenoid hydrocarbons
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DOI：
10.1039/b913895a
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发表时间：
2009-01-01
影响因子：
3.3
通讯作者：
Aihara, Jun-ichi
中科院分区：
文献类型：
--
作者：
Ciesielski, Arkadiusz;Krygowski, Tadeusz M.;Aihara, Jun-ichi
将拓扑性质和图论应用于苯类碳氢化合物，使我们能够构建一种有效的方法来解释分子在外加磁场下形成的环电流。34个苯系烃分子的未激发正则结构转变为电路结构，然后转变为定向电路结构，使我们能够进行De。NE全局磁特性(GMC)。Gmc/n(2)值与磁化率Delta/n(2)(在CSGT/B3LYP/6-311G**理论水平上通过在B3LYP/6-311G**密度泛函水平上使用优化的几何构型计算)的提高有很好的相关性，cc=0.993。如果将该方法应用于单个环，则34个苯系烃的129个不同环的局部磁特征与NICS(1)之间的关联在cc=-0.975的情况下成立。
Application of topological properties and graph theory to benzenoid hydrocarbons allowed us to construct an effective approach interpreting ring current formation in molecules when exposed to an external magnetic field. Transformation of unexcited canonical structures for molecules of 34 benzenoid hydrocarbons into circuit structures and then to directed circuit structures allowed us to de. ne global magnetic characteristics (GMC). GMC/n(2) values correlate very well with exaltation of magnetic susceptibility Delta Delta/n(2) (computed at the CSGT/B3LYP/6-311G** level of theory by using optimized geometries at the B3LYP/6-311G** DFT level) with cc = 0.993. If the approach is applied to individual rings, then the correlation between local magnetic characteristics (LMC) for 129 various rings of 34 benzenoid hydrocarbons and NICS(1) works with cc = -0.975.