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Volumn 15, Issue 34, 2009, Pages 8613-8624

Oligo- and polyselenophenes: A theoretical study

Author keywords

Density functional calculations; Oligoselenophenes; Polymers; Polyselenophenes; Selenium

Indexed keywords

B3LYP/6-31G; BAND GAPS; BOND LENGTH ALTERNATION; CATION-RADICALS; CONJUGATED SYSTEMS; DENSITY FUNCTIONAL CALCULATIONS; DICATIONS; HOMO-LUMO GAPS; OLIGOSELENOPHENES; OLIGOTHIOPHENES; POLYSELENOPHENE; POLYSELENOPHENES; SELENOPHENE; THEORETICAL RESULT; THEORETICAL STUDY;

EID: 69249127911     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200900971     Document Type: Article
Times cited : (139)

References (99)
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    • When the C2-C3 and C4-C5 bonds of a selenophene ring (Scheme 1) are shorter than the C3-C4 bond (thereby producing a A-shaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered aromatic. By contrast, when the C2-C3 and C4-C5 bonds of a selenophene ring are longer than the C3-C4 bond (thereby producing a Vshaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered quinoid (Scheme 1).
    • When the C2-C3 and C4-C5 bonds of a selenophene ring (Scheme 1) are shorter than the C3-C4 bond (thereby producing a A-shaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered aromatic. By contrast, when the C2-C3 and C4-C5 bonds of a selenophene ring are longer than the C3-C4 bond (thereby producing a Vshaped pattern in the sets of three linked data points shown in Figure 1 and other similar figures), the ring is considered quinoid (Scheme 1).
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    • [16b] and, indeed, the average inter-ring C-C bonds in 4Se (1.424 Å) are significantly shorter than in 4T (1.450 Å). For 4T see
    • [16b] and, indeed, the average inter-ring C-C bonds in 4Se (1.424 Å) are significantly shorter than in 4T (1.450 Å). For 4T see L. Antolini, G. Horowitz, F. Kouki, F. Gamier, Adv. Mater. 1998, 10, 382-385.
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    • We note that in ref. [32], the 6-31G basis set without a polarization function was used, whereas the 6-31 G(d) basis set was used in the current paper. For this reason, the results for oligothiophenes are somewhat different from those reported by ref. [32].
    • We note that in ref. [32], the 6-31G basis set without a polarization function was used, whereas the 6-31 G(d) basis set was used in the current paper. For this reason, the results for oligothiophenes are somewhat different from those reported by ref. [32].
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    • We have obtained 6Se recently and the results will be reported in a separate publication (R Amala Dass, M. Bendikov, unpublished results). Its Raman study is in progress and will be reported separately (V. Hernández, M. Bendikov, unpublished results).
    • We have obtained 6Se recently and the results will be reported in a separate publication (R Amala Dass, M. Bendikov, unpublished results). Its Raman study is in progress and will be reported separately (V. Hernández, M. Bendikov, unpublished results).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.