computational study of ferrocene-based molecular frameworks with 2,5-diethynylpyridine as a chemical bridge计算研究ferrocene-based分子框架2,5-diethynylpyridine化学桥.pdfVIP

Materials 2010, 3, 2668-2683; doi:10.3390/ma3042668 OPEN ACCESS materials ISSN 1996-1944 /journal/materials Article Computational Study of Ferrocene-Based Molecular Frameworks with 2,5-Diethynylpyridine as a Chemical Bridge Feizhi Ding 1, Shaowei Chen 2,* and Haobin Wang 1,* 1 Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, New Mexico 88003, USA; E-Mail: fzding@ (F.D.) 2 Department of Chemistry and Biochemistry, University of California, 1156 High Street, Santa Cruz, California 95064, USA * Author to whom correspondence should be addressed; E-Mails: haobin@ (H.W.); schen@ (S.C.); Tel.: +1-575-646-3473 (H.W.); +1-831-459-5841 (S.C.). Received: 2 February 2010; in revised form: 13 March 2010 / Accepted: 8 April 2010 / Published: 13 April 2010 Abstract: A computational 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. Keywords: electron transfer; mixed-valence syst