Abstract
(Chemical Equation Presented) The binding energy and electronic coupling of perylenediimide (PDI) Π-stacked dimers were calculated using M06-2X/6-31++G** as a function of stacking geometry. Due to shallow minima in the potential energy surface, electronic coupling can vary by over an order of magnitude among energetically accessible geometries. The coupling was then determined for 20 PDI derivatives with various substitutions at the imide region, and several were identified as the most promising candidates for organic thin film transistors (OTFTs). This strategy of side-by-side comparison of binding energy and electronic coupling may prove useful for other Π-stacked OTFTs such as pentacene and poly(thiophene) derivatives.
| Original language | English |
|---|---|
| Pages (from-to) | 1738-1739 |
| Number of pages | 2 |
| Journal | Journal of the American Chemical Society |
| Volume | 132 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2010 |
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ASJC Scopus subject areas
- Chemistry(all)
- Catalysis
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Geometry and electronic coupling in perylenediimide stacks : Mapping structure - charge transport relationships. / Vura-Weis, Josh; Ratner, Mark A; Wasielewski, Michael R.
In: Journal of the American Chemical Society, Vol. 132, No. 6, 2010, p. 1738-1739.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Geometry and electronic coupling in perylenediimide stacks
T2 - Mapping structure - charge transport relationships
AU - Vura-Weis, Josh
AU - Ratner, Mark A
AU - Wasielewski, Michael R
PY - 2010
Y1 - 2010
N2 - (Chemical Equation Presented) The binding energy and electronic coupling of perylenediimide (PDI) Π-stacked dimers were calculated using M06-2X/6-31++G** as a function of stacking geometry. Due to shallow minima in the potential energy surface, electronic coupling can vary by over an order of magnitude among energetically accessible geometries. The coupling was then determined for 20 PDI derivatives with various substitutions at the imide region, and several were identified as the most promising candidates for organic thin film transistors (OTFTs). This strategy of side-by-side comparison of binding energy and electronic coupling may prove useful for other Π-stacked OTFTs such as pentacene and poly(thiophene) derivatives.
AB - (Chemical Equation Presented) The binding energy and electronic coupling of perylenediimide (PDI) Π-stacked dimers were calculated using M06-2X/6-31++G** as a function of stacking geometry. Due to shallow minima in the potential energy surface, electronic coupling can vary by over an order of magnitude among energetically accessible geometries. The coupling was then determined for 20 PDI derivatives with various substitutions at the imide region, and several were identified as the most promising candidates for organic thin film transistors (OTFTs). This strategy of side-by-side comparison of binding energy and electronic coupling may prove useful for other Π-stacked OTFTs such as pentacene and poly(thiophene) derivatives.
UR - http://www.scopus.com/inward/record.url?scp=77249138299&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77249138299&partnerID=8YFLogxK
U2 - 10.1021/ja907761e
DO - 10.1021/ja907761e
M3 - Article
C2 - 20095635
AN - SCOPUS:77249138299
VL - 132
SP - 1738
EP - 1739
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 6
ER -