摘要
为了阐明芳香性及磁性原因,用Aihara提出的TRE概念计算了 ,苯并环丁二烯和戊搭烯等烃的共振能,环共振能和环电流.计算结果表明 因有正共振能具有芳香性并产生反磁性环电流,而苯并环丁二烯和戊塔烯因有负共振能具有反芳香性并产生顺磁性环电流.
In order to clarify the origin of the aromaticity and magnetic properties of hydrocarbons such as azulene,benzocyclobutadiene and pentalene,the resonance energies,circuit resonance energies and circuit currents were calculatd by means of Aihara's topological resonance energy(TRE).The calculation results indicated that azulene is predicted to be aromatic with positive resonance energy and give rise to diamagnetic ring current.while the benlocyclobutadiene and pentalene are predicted to be antiaromatic with negative resonance energies and give rise to paramagnetic ring currents.
出处
《新疆大学学报(自然科学版)》
CAS
1995年第2期79-81,共3页
Journal of Xinjiang University(Natural Science Edition)
关键词
拓扑共振能
环共振能
AO
苯并环丁二烯
戊搭烯
aromaticity topological resonance energy circuit resonance energy circuit current