Periodic and Molecular Modeling Study of Donor−Acceptor Interactions in (dbbpy)Pt(tdt)·TENF and [Pt(dbbpy)(tdt)]2·TENF

Supramolecular stacked materials (dbbpy)Pt(tdt)·TENF and [Pt(dbbpy)(tdt)]2·TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine; tdt = 3,4-toluenedithiolate). Simulations using extended Hückel tight...

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Published in:Organometallics 2010-02, Vol.29 (4), p.795-800
Main Authors: Cundari, Thomas R, Chilukuri, Bhaskar, Hudson, Joshua M, Minot, Christian, Omary, Mohammad A, Rabaâ, Hassan
Format: Article
Language:English
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Summary:Supramolecular stacked materials (dbbpy)Pt(tdt)·TENF and [Pt(dbbpy)(tdt)]2·TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine; tdt = 3,4-toluenedithiolate). Simulations using extended Hückel tight binding (EHTB) and plane-wave DFT methods are performed. From EHTB analysis, the density of states (DOS) of D/A and DD/A stacks exhibit metallic behavior with a large contribution from TENF π in the valence band mixed with more significant Pt character in the D/A than in the DD/A stacks. DOS modification and charge transfer are estimated via analysis of the stacking sequences. Theoretical results from plane-wave DFT calculations give evidence of semimetallic behavior for the D/A material (gap
ISSN:0276-7333
1520-6041
DOI:10.1021/om900676m