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

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This article discusses a periodic and molecular modeling study. 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).

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6 p.

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Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan January 15, 2010.

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This article discusses a periodic and molecular modeling study. 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).

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6 p.

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Reprinted with permission from Organometallics. Copyright 2010 American Chemical Society.

Abstract: 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 < 0.1 eV) and metallic behavior for DD/A. Fragment analysis was performed, and similarities and differences between EHTB and DFT were noted. Molecular DFT computations suggest that the close (~3.6 Å) D-A distances are sufficient to allow some intermolecular donor-to-acceptor charge transfer and high interaction energy in DD/A than in D/A units, consistent with the periodic calculations for the solid-state stacks. Calculations of metric data via modeling of a (dbbpy)Pt(tdt)•TENF cluster as well as neutral, cationic, and anionic TENF are used to assess the fractional charge on TENF and hence the degree of D → A charge transfer.

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  • Organometallics, 2010, Washington DC: American Chemical Society, pp. 795-800

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  • Publication Title: Organometallics
  • Volume: 29
  • Issue: 4
  • Page Start: 795
  • Page End: 800
  • Pages: 6
  • Peer Reviewed: Yes

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  • January 15, 2010

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  • Aug. 7, 2012, 1:52 p.m.

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  • July 23, 2013, 10:29 a.m.

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Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan. Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF, article, January 15, 2010; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc96837/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.