摘要
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．
The stable geometries of derivatives of perylene 3,4,9,10 tetracarboxylic acid diimide have been obtained by AM1 and CNDO. The optimized geometries being contrasted with those in the solid crystals, compounds 3—5 exist in the planar structures with a higher bonding energy, which leads to the more effective packing of molecules. The linear relationship between the photosensitivity and the excitation energy of the N,N substituted diimide derivatives, and between the photosensitivity and the hole injection efficiency from the CGL to the CTL of the bisarylimidazole derivatives have been studied by the least square fitting method. The correlation coefficient of the former is greater than 0.95, and that of the latter is greater than 0.97. The results reveal that the two steps of photoelectric transformation have different effect on the photosensitivity. The electron excitation energy occupies the first position in the N,N substituted diimide derivatives, while the hole injection efficiency occupies the first position in the bisarylimidazole derivatives.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第10期1632-1635,共4页
Chemical Journal of Chinese Universities
基金
浙江省自然科学基金
关键词
Bei四羧酸
二酰亚胺
光敏性
结构
PTCAs
Perylene 3,4,9,10 tetracarboxylic acid diimide, Photosensitivity, Excitation energy of molecular transition, Hole injection efficiency
