EDOT-type materials: Planar but not rigid

Journal of Physical Chemistry A

Volumn 112, Issue 51, 2008, Pages 13282-13286

  Medina, Begoña Milián ^a   Wasserberg, Dorothee ^b   Meskers, Stefan C J ^b   Mena Osteritz, Elena ^c   Bäuerle, Peter ^c   Gierschner, Johannes ^d,e  

^a UNIVERSITY OF VALENCIA   (Spain)

^b EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c UNIVERSITY OF ULM   (Germany)

^d INSTITUTO MADRILEÑO DE ESTUDIOS AVANZADOS EN NANOCIENCIA IMDEA NANOCIENCIA   (Spain)

^e UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROPERTIES; MATERIALS PROPERTIES; OPTICAL PROPERTIES; ORGANIC POLYMERS; QUANTUM CHEMISTRY; THIOPHENE;

CHEMICAL CALCULATIONS; ELECTRONIC GROUNDS; ETHYLENE DIOXYTHIOPHENE; FIRST EXCITED STATES; LOW FREQUENCIES; ROOM TEMPERATURES;

ABSORPTION SPECTROSCOPY;

EID: 58149171795     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809632z     Document Type: Article

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34. 3b'4 with an average of 2.96 Å. The somewhat longer S• O distances (ca. 3.06 Å) in mixed thiophene-EDOT compounds (ref 3b) arise mainly from the fact that the structures are not planar but show torsional dihedral angles of about 14°.
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36. For 2EDOT model calculation at the BHLYP/cc-pVTZ level gives α = 124.02°. β = 121.93° for TP and α = 124.00°. β = 121.94° for 90°. Δ =-0.03. For 2T. α = 123.15°, β = 123.36° for TP and α = 122.53. β = 124.11° for 90°, Δ =-1.37 is obtained.
37. 29 calculated A = +0.60 for dimethoxy-substituted 2T.
38. 2h) yields 2.92 Å, not much smaller than the van der Waals distance (3.05 Å).