三岔共轭体系中的结构效应Ⅳ——α-羧基苯多烯类化合物的性能及其量化计算

• 作 者: 梁德声 赖柱根 蒋明谦
• 机 构: 中国科学院化学研究所,中国科学院化学研究所,中国科学院化学研究所,
• 出 处: 分子科学学报
• 发表日期: 1981年01期
• 关键词: 共轭体系 三岔 结构效应 多烯类化合物 量化计算 键级 分子轨道 π键 多烯 化合物

本文合成了一系列的三岔共轭体系α—羧基苯多烯晴,测定了它们的紫外光谱和质谱,并用CNDO/2方法计算其分子轨道能极、能极差量以及π键键级。在此基础上,区分了三岔共轭体系的基干结构和支链、端基和代基。这样,三岔共轭体系的分子结构与性能间的定量关系,就可以用相应线型体系的同系方程式来定量描述。

In this paper, a series of ternary conjugate α-carboxybenzene polyene were synthesized. Their UV spectra and mass spectra were measured. The molecular orbital polarities, the energy difference and the π-bond order were calculated by CNDO / 2 method. On this basis, the structure of the trifurcated conjugated system is distinguished from that of the branches, end groups and substituents. In this way, the quantitative relationship between the molecular structure and the properties of the trifurcated conjugate system can be quantitatively described by the homologous equation of the corresponding linear system.