Spectrum of copper phthalocyanine: Experiments and semi-empirical quantum chemical calculations

详细信息	查看全文 | 推荐本文 |

• 作者：Fang Li ; Qiguang Zheng ; Guang Yang ; Nengli Dai ; Peixiang Lu
• 关键词：Copper phthalocyanine ; Visible absorption maximum ; Laser protection
• 刊名：Physica B
• 出版年：2008
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 May 2008
• 卷：403
• 期：10-11
• 页码：1704-1707
• 文件大小：207 K

摘要

We investigate the spectrum of copper phthalocyanine (CuPc) both experimentally and theoretically, which is a potential laser protective organic absorbing dye. The observed visible absorption maximum is located at 658 nm, which corresponds to a_1u→e_g electronic transition. We then theoretically investigate the electronic spectrum of CuPc. By setting OWF_π–π (π–π overlap weighting factor, one of the adjustable parameters in the ZINDO/S method) at 0.522, the visible absorption maximum of CuPc is precisely calculated using the ZINDO/S method. The result shows that the calculated visible absorption maximum is well consistent with the experimental value. Finally, we discuss the validity and applicability of Yuan's calculation formula [J. Phys. Chem. A 109 (2005) 2582], and investigate the new relationship between OWF_π–π and molecular structural parameters for the other metal phthlocyanine series.