一类手性双卟啉的前线分子轨道和电子光谱研究

Investigation on Frontier Molecular Orbitals and Electronic Spectra of A Series of Chiral Bis-porphy

摘要: 采用半经验量子化学方法AM1对所设计的一系列联萘桥联手性双卟啉分子的几何结构进行优化.运用ZINDO/S方法计算得到分子的前线分子轨道和电子光谱.结果发现,手性双卟啉不但电荷转移跃迁表现出多维性,而且联萘和卟啉两个共轭体系之间也出现了电荷转移特征.富电子杂环的引入不但可以增强给体的给电子能力,还可以使最大吸收波长λmax蓝移.

Abstract: Geometries of a series of chiral binaphthyl bridged bis-porphyrins were optimized at semiempirical AM1 quantum chemistry level.The frontier molecular orbitals and electronic spectra of these chiral bis-porphyrins obtained by the ZINDO/S method suggested that the charge-transfer of chiral bis-porphyrins was multidimensional and appeared between the conjugated system of binaphthyl and porphyrin.The ability of donor was enhanced and the λmax values were decreased by introducing ample-electron heterocyclics.