Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge

Materials

Feizhi Ding¹  Shaowei Chen² 

[1] Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, New Mexico 88003, USA; E-Mail:;Department of Chemistry and Biochemistry, University of California, 1156 High Street, Santa Cruz, California 95064, USA

关键词: electron transfer;    mixed-valence system;    nanoelectronics;    constrained density functional theory;   

DOI  :  10.3390/ma3042668

来源: mdpi

【 摘 要 】

Acomputational study was carried out to examine the electronic and optical properties of the experimentally proposed ferrocene-based molecular diode that used 2,5-diethynylpyridine as a bridging unit. Density functional theory, time-dependent density functional theory, and constrained density functional theory were applied to investigate various aspects of the underlying electron transfer mechanism. The results not only advance our understanding of the experimental observations, but also demonstrate the usefulness of computational approaches for the design of new electronic materials.

【 授权许可】

CC BY   
© 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.