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Volumn 23, Issue 3, 2011, Pages 896-906

Tuning the band gap of low-band-gap polyselenophenes and polythiophenes: The effect of the heteroatom

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITIES; BAND GAP CONTROL; BAND GAPS; DFT CALCULATION; HETEROATOMS; LOW BAND GAP; POLY-THIOPHENE; POLYTHIOPHENES; SELENOPHENE; SOLID STATE POLYMERIZATION; SULFUR ATOMS; THIOPHENE RING;

EID: 79952161008     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm102395v     Document Type: Article
Times cited : (177)

References (90)
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    • Our calculations of the minimal geometry of PITN at PBC/B3LYP/6-31G d and of the geometry of long up to 15-mer INT oligomers at B3LYP/6-31G d lead to nonplanar twisted or bended structures
    • Our calculations of the minimal geometry of PITN (at PBC/B3LYP/6-31G (d)) and of the geometry of long (up to 15-mer) INT oligomers (at B3LYP/6-31G (d)) lead to nonplanar (twisted or bended) structures.
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    • Perepichka, I. F., Perepichka, D. F., Eds.; Wiley-VCH: Chichester, U. K., Chapter 3
    • (a) Skabara, J. P. In Handbook of Thiophene-Based Materials; Perepichka, I. F., Perepichka, D. F., Eds.; Wiley-VCH: Chichester, U. K., 2009; Chapter 3, pp 219-254.
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    • Skabara, J.P.1
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    • After this work was completed, compounds 4-6 and their polymerization were disclosed in patent applications: a, US Pat. No. 18348
    • After this work was completed, compounds 4-6 and their polymerization were disclosed in patent applications: (a) Zahn, S.; Costello, C. A.; McLaws, M. US Pat. No. 18348, 2009.
    • (2009)
    • Zahn, S.1    Costello, C.A.2    McLaws, M.3
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    • EP Pat. No. 2014664, The electrochemical polymerization of monomer 4 and the optical band gap of P4 were reported in patent applications
    • (c) Zahn, S.; Costello, C. A.; McLaws, M. EP Pat. No. 2014664, 2009. The electrochemical polymerization of monomer 4 and the optical band gap of P4 were reported in patent applications
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    • EP Pat. No. 2014665, No other polymer characterization was provided in these patent applications
    • (e) Zahn, S. EP Pat. No. 2014665, 2009. No other polymer characterization was provided in these patent applications.
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    • The formal names of these materials follow the rules of IUPAC nomenclature and therefore relate first to the heaviest atom Se regardless of if it is positioned on the backbone or a peripheral ring. By contrast, from a materials chemistry perspective, the polymers are defined by their backbones and, thus, we refer to P4 as a polythiophene and P5 and P6 as polyselenophenes
    • The formal names of these materials follow the rules of IUPAC nomenclature and therefore relate first to the heaviest atom (Se) regardless of if it is positioned on the backbone or a peripheral ring. By contrast, from a materials chemistry perspective, the polymers are defined by their backbones and, thus, we refer to P4 as a polythiophene and P5 and P6 as polyselenophenes.
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    • All calculations were performed using the Gaussian 03 program, Revision C.02;, Gaussian, Inc.: Wallingford, CT, See the Supporting Information for complete citation
    • All calculations were performed using the Gaussian 03 program. Frisch, M. J. et al. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004. See the Supporting Information for complete citation.
    • (2004) Gaussian 03
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    • Throughout the paper we refer to the ring that undergoes polymerization bottom ring in Scheme 1 as the main ring and the ring that does not undergo polymerization top ring in Scheme 1 as the peripheral or annulated ring
    • Throughout the paper we refer to the ring that undergoes polymerization (bottom ring in Scheme 1) as the main ring and the ring that does not undergo polymerization (top ring in Scheme 1) as the peripheral or annulated ring.
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    • We note that actual conductivity might be significantly higher because of relatively large contact resistance for materials with high conductivity in the two-probe method. See also ref 45
    • We note that actual conductivity might be significantly higher because of relatively large contact resistance for materials with high conductivity in the two-probe method. See also ref 45.
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    • -1 in the IR spectrum of bromine-doped P5
    • -1 in the IR spectrum of bromine-doped P5.
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    • 22, 44b and gives very reasonable estimation of half lifetimes. In each experiment, the same amount of compound from the same batch was used to eliminate the effect of impurities, crystallite size, etc
    • 22, 44b and gives very reasonable estimation of half lifetimes. In each experiment, the same amount of compound from the same batch was used to eliminate the effect of impurities, crystallite size, etc.
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    • 2 is deviating from linearity
    • 2 is deviating from linearity.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.