【摘要】 在 B3LYP水平、6 -31 + G( d)基组上分别计算了单重态和三重态 4 nπ电子的有机轮烯离子 C5H5+和 C6H62 + 的芳香性和构型 .根据几何、能量和磁性判据 ,发现 4 nπ电子轮烯单重态具有反芳香性 ,而三重态具有芳香性 ,且其三重态能量比单重态能量低 .因此具有 Dnh对称性的 4 nπ电子轮烯可以提供基态具有未成对电子的顺磁中心 ,用于分子基磁性材料的合成更多还原

【Abstract】 The conformation and aromaticity of some annulenes with4nπ electrons were calculat- ed.According to the geometrical,energetic,and magnetic criteria,the singletones were antiaromat- ic,whereas the tripletones with D4 h pointgroup were aromaticity.The energies of the singlet annu- lenes with 4nπ electrons were higher than thatof the tripletones which could be serviced as the spin containing unitswith unpaired electrons forthesynthesis and design of themolecularmagneticmateri- als.更多还原