On the antiaromatic-aromatic-antiaromatic transition of the stacked cyclobutadiene dimer

被引：5
|
作者：
Orozco-Ic, Mesias [1 ,2 ]
Sundholm, Dage [1 ]
机构：
[1] Univ Helsinki, Fac Sci, Dept Chem, POB 55, A I Virtasen aukio 1, Helsinki 00014, Finland
[2] Donostia Int Phys Ctr DIPC, Donostia San Sebastian 20018, Euskadi, Spain
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 18期
基金：
芬兰科学院;
关键词：
PLESSET PERTURBATION-THEORY; INDUCED MAGNETIC-FIELD; RING CURRENTS; ENERGIES; DENSITY; QUALITY; CUBANE; SIGMA;
D O I：
10.1039/d3cp01350b
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have studied the changes in the aromatic nature of two cyclobutadiene (C4H4) molecules on decreasing the intermolecular distance and approaching the cubane structure in a face-to-face fashion. The analysis based on the calculations of the magnetically induced current density and the induced magnetic field shows that the aromaticity of the two C4H4 rings changes from a strongly antiaromatic character at long distances to an aromatic transition state of stacked C4H4 rings at intermediate internuclear distances when approaching the antiaromatic state of cubane.
引用
收藏
页码：12777 / 12782
页数：6
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