A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory

Article ID	Journal	Published Year	Pages	File Type
5394985	Computational and Theoretical Chemistry	2011	4 Pages	PDF

Abstract

âº The systems SnPcBN3, SnPcBN4 and SnPcBN5 have lower LUMO energy compared to SnPc. âº These would enhance antioxidant behavior of phthalocyanine complexes. âº Introduction of BH and NH induces decreased injection barrier for electron. âº The SnPcBN3, SnPcBN4, SnPcBN5 would be better electron transfer materials. âº The SnPcBN1, SnPcBN2 would behave as better hole transport materials.

Keywords

Reorganization energy Homo optical properties LUMO Optical materials

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory

Authors

Ahmad Irfan, Abdullah G. Al-Sehemi, Abdullah M. Asiri, Muhammad Nadeem, Khalid A. Alamry,