AM1-MO理论对方酸染料结构和电子性质的研究

AM1-MO Study on the Structure and Electron Properties of Squaraine Dyes

通过对一系列具有C－5取代基的吲哚方酸菁染料的AM1分子轨道计算，研究了染料结构和基态与单线激发态电子特性，并用（＋）（-）sparkles模拟溶剂化作用，通过AM1－CI计算的染料吸收波长接近实际测量值，并通过基态与单线激发态原子电荷密度的变化，讨论取代基效应对吸收波长的影响；循环伏安法测量的染料有两个可逆的氧化电位，电位数值随取代基给电子性的增加而减小．第一氧化电位与AM1计算的染料离子电离势，用测量的跃迁能校正的电子亲和能与AM1计算值均有很好的线性关系．

The structure and electron properties of 8bis(5-substituent-2,3,3-trimethylindolen-2-ylidene)squaraines in ground state and singlet state were studied by AMI calculation.The (+)(-) sparkles were introduced in order to simulate the solvent interation.The absorption maxi-raction value was estimated by AMI-CI. and the repsults were close to the experimental values. Thesubstituent effect on the absorption was discussed by comparing the difference of atomic chargedensities between the and s1 states Redox Potential in cyclic voltammetry exhibited two revevsible oxidation potentials,they are increased as the 5-substituent electron-donating ability. A goodlinear relationship was found between the first oxidation potential and the calculated ionizationpotential, and between the corrected experiment and values and calculated values of electron affinity.