Valiev Rashid R, Fliegl Heike, Sundholm Dage
Tomsk State University, Lenina 36, Tomsk, Russian Federation.
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway.
Chem Commun (Camb). 2017 Aug 31;53(71):9866-9869. doi: 10.1039/c7cc05232d.
Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree-Fock, density functional theory and second order Møller-Plesset levels for a number of antiaromatic closed-shell carbaporphyrins, carbathiaporphyrins and isophlorins. The calculations yield a linear relation between magnetizabilities and ring-current strength susceptibilities. The calculations show that the porphyrinoids with the largest ring-current strength susceptibility are closed-shell paramagnetic molecules with positive magnetizabilities. The closed-shell paramagnetism is due to the large paramagnetic contribution to the magnetizability originating from the strong paratropic ring current in the antiaromatic porphyrinoids.
在Hartree-Fock、密度泛函理论和二级Møller-Plesset水平下，对多种反芳香性闭壳碳卟啉、碳硫卟啉和异卟啉的磁化率和磁诱导环电流强度磁化率进行了计算。计算结果表明，磁化率与环电流强度磁化率之间存在线性关系。计算结果表明，具有最大环电流强度磁化率的卟啉类化合物是具有正磁化率的闭壳顺磁分子。闭壳顺磁性是由于反芳香性卟啉类化合物中强的抗磁环电流对磁化率产生了较大的顺磁贡献。
