论文部分内容阅读
用ＡＭ１和ＣＮＤＯ方法优化得ＰＴＣＡｓ可能存在的稳定结构．对比晶体结构发现化合物３—５晶体中以成键能较高的共面结构存在，该结构有利于形成分子的紧密堆积．最小二乘法拟合结果表明单取代化合物的光敏性与分子激发跃迁能（ΔＥＬ—Ｈ）存在定量构效关系（ＱＳＰＲ），ｒ＞０．９５；双取代化合物的光敏性与从ＣＧＬ到ＣＴＬ的空穴注入效率（ΔＥＴ—Ｇ）存在ＱＳＰＲ，ｒ＞０．９７．表明光电转换两个过程在不同类型ＰＴＣＡｓ的光敏性产生过程中占据的作用不同：分子激发难易是影响单取代化合物光敏性的主要因素；而空穴注入效率是影响双取代化合物光敏性的主要因素．
AM1 and CNDO methods are used to optimize the possible stable structures of PTCAs. Comparing the crystal structure, compound 3-5 crystals were found to exist as a co-planar structure with higher bond energies, which is advantageous for the close packing of formed molecules. The fitting results of least squares show that there is a QSPR between the photosensitivity and the molecular excitation transition energy (ΔEL-H) of the monosubstituted compounds, r> 0.95. The photosensitivity of the bis-substituted compounds is similar to that of the CGL to CTL The hole injection efficiency (ΔET-G) has QSPR, r> 0.97. It indicates that the two processes of photoelectric conversion occupy different roles in the photosensitivity of different types of PTCAs: the difficulty of molecular excitation is the main factor that affects the photosensitivity of the monosubstituted compounds; and the hole injection efficiency is the main factor influencing the photosensitivity of the disubstituted compounds factor.