论文部分内容阅读
采用量子化学UPBE1PBE结合有限场(FF)方法,对系列TTF+?-π共轭桥-6-氧四联氮阳离子双自由基体系的稳定性,极化率αs和第一超极化率βtot进行研究.结果表明,TTF+?-6-氧四联氮阳离子双自由基引入共轭桥后,随体系共轭性增强,αs和βtot值均增大(体系2S的βtot值除外).自旋多重度和构象对双自由基体系的极化率和第一超极化率都有影响,双自由基体系由单重态转变为三重态时,极化率减小,而第一超极化率明显增大.以体系2为例,在单重态时αs和βtot值随构象变化较小,而三重态时αs和βtot值随二面角θ1和θ2的增加而减小.
The stability, polarizability αs and the first hyperpolarizability βtot of the series of double-radical systems of TTF +? - π conjugated bridge-6-oxo-tetrazolinium cation were investigated by quantum chemistry UPBE1PBE combined with finite field (FF) The results showed that the incorporation of the double radical of TTF +? - 6-oxa-tetrazolium cation into conjugation bridge increased both the αs and βtot values (with the exception of the βtot value of 2S) The degree of polarization and the first hyperpolarizability both have an effect on the radical and conformation of the diradical system. When the diradical system changes from the singlet state to the triplet state, the polarizability decreases, while the first hyperpolarization rate In system 2, for example, the values of αs and βtot vary little with the conformation in the singlet state, while the values of αs and βtot decrease with the increase of the dihedral angles θ1 and θ2 in the triplet state.