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采用B3LYP/6-31G方法优化得到具有有机笼状配体的碱金属化物M+@H6Aza222M’-·2MeNH2(M,M’=Li,Na,K)的9个实频结构,并发现配体内部的碱金属原子M的位置随其原子序数的逐渐减小而具有偏向笼状配体一侧的趋势.在优化的结构基础上,使用BHandHLYP方法计算了该体系的非线性光学性质.结果表明,该体系具有很大的一阶超极化率(β0),其中Na+@H6Aza222K-·2MeNH2的一阶超极化率高达1280342 a.u.,且体系的β0值随着配体外部的碱金属M’的原子序数的增大呈单调递增趋势.
By using B3LYP / 6-31G method, 9 real-frequency structures of the alkali metal compound M + @ H6Aza222M’- · 2MeNH2 (M, M ’= Li, Na, K) with organic cage ligands were optimized. With the decrease of atomic number, the orientation of the metal atom M tends to be shifted toward the cage-like ligand side. Based on the optimized structure, the nonlinear optical properties of the system are calculated by BHandHLYP method. The system has a large first-order hyperpolarizability (β0), in which the first hyperpolarizability of Na + @ H6Aza222K- · 2MeNH2 is as high as 1280342 au, and the β0 value of the system increases with the increase of the alkali metal M ’ The atomic number increases monotonically increasing trend.