Electronic structure of phthalocyanines : Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals
Electronic structure of phthalocyanines : Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals
复制标题
酞菁的电子结构：酞菁单体、二聚体和晶体光学性质的理论研究
DOI：
--
复制
发表时间：
1990
期刊：
影响因子：
--
通讯作者：
C. Clarisse
中科院分区：
文献类型：
--
作者：
E. Ortí;J. Brédas;C. Clarisse
我们用价有效哈密顿(VEH)方法计算了一系列的酞菁化合物的光吸收，包括无金属的酞菁分子、锂的模型体系、无金属的二聚体、以及锂基和锂的模型体系。对于这些化合物，发现影响光学跃迁演化的主要因素不是金属的电子结构，而是几何结构：在二聚体和晶体中，酞菁进入几何结构，并且在二聚体和晶体中，环间分离和交错角度。根据简单的四轨道模型，计算出所谓的Soret或B吸收带的起源比之前认为的要复杂得多。
We present valence effective Hamiltonian (VEH) calculations on the optical absorptions of a series of phthalocyanine compounds: the metal‐free phthalocyanine molecule, a model system for the lithium phthalocyanine molecule, the metal‐free phthalocyanine dimer, and model systems for the lutetium diphthalocyanine and the lithium phthalocyanine crystal. For these compounds, it is found that the major factor influencing the evolution of the optical transitions is not the electronic structure of the metal but rather the geometric structure: phthalocyanine intraring geometry and, in the dimers and crystals, interring separation and staggering angle. The origin of the so‐called Soret or B absorption band is calculated to be significantly more complex than was previously thought on the basis of the simple four‐orbital model.