Electronic Structures of Asymmetrically Substituted Phthalocyanines and Their Second Non-linear Optical Properties

• 来源期刊: 中国化学（英文版）
• 学科: 化学
• 年，卷（期）: 2001,（3）
• 页码范围: 233-240
• 页数: 8页
• 分类号: O6
• 语种: 英文

摘要

Quantum-chemical AM1 calculations were performed to study the geometries,the electronic structures and the second nonlinear optical properties of phthalocyanine and some asymmetrically substituted phthalocyanines,which include tert-butyl,amino,dimethylamino,nitro,fluoro,chloro,bromo iodo and nitrile substituents. The relationships of the second nonlinear optical coefficients β with dipole moment μ, and β with the energy-gap differences of frontier orbitals ΔEDA were discussed. Two relationships are regular and all ΔEDA-μ show very good linear relationship.