【摘要】 通过SCFPM3和AM1MO计算研究 ,揭示了正离子型菁染料与相应中性化合物在分子几何、电荷分布、前线分子轨道能级和组成等方面的不同特点 .特别是根据前线轨道理论和成键三原则 ,通过比较氧的激发单态 (1O 2 )或超氧负离子自由基 (O 2 )与标题物之间的前线轨道相互作用 ,阐明了标题物的光解机理和正离子较中性化合物光稳定的根由 .结论与实验事实良好相符更多还原

【Abstract】 By using SCF-MO-PM3 and AM1 methods, the molecular geometries, electronic distribution, levels and constituents of frontier MO, have been calculated and compared for cyanine dyes holding a positive charge and merecyanines. Specially, according to frontier orbital theory and the three bonding principles, both the photodegradation mechanism of title compound and relative good photostability of plus ion comparing with corresponding neutral compound have been elucidated by means of comparative study on the interaction between the frontier MO orbitals of 1O  2(or O  2) and title compounds. The theoretical calculation results and conclusions are well consistent with the experiments.更多还原