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Volumn 104, Issue 8, 2000, Pages 1686-1694

Calculations of Band Gaps in Polyaniline from Theoretical Studies of Oligomers

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EID: 0000758652     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9910946     Document Type: Article
Times cited : (110)

References (65)
  • 15
  • 41
    • 0003422019 scopus 로고    scopus 로고
    • Wavefunction, Inc.: 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612
    • SPARTAN version 5.0; Wavefunction, Inc.: 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612.
    • SPARTAN Version 5.0
  • 45
    • 0346463572 scopus 로고    scopus 로고
    • note
    • 46 point out that UHF (spin unrestricted) predicts almost no bond length alternation while ROHF (spin-restricted open shell) predicts very large alternation except for a few bonds at the center of the chain. These results have significant implication in the study of local defect properties such as solitons. However, in contrast to a soliton, the spin delocalization of the ES form of polyaniline is expected to extend over the entire chain.
  • 46
    • 0033449808 scopus 로고    scopus 로고
    • Calculation on Open-Shell Molecules: A Beginner's Guide
    • Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York
    • Bally, T.; Borden, W. T. In Calculation on Open-Shell Molecules: A Beginner's Guide, Lipkowitz, K. B., Boyd, D. B., Eds.; Reviews in Computational Chemistry, 13; Wiley-VCH: New York, 1999; p 1.
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 1
    • Bally, T.1    Borden, W.T.2
  • 47
    • 0345832698 scopus 로고    scopus 로고
    • note
    • 1 separation of 1.82 eV. Since the dominant configuration of the excited state was a single excitation of a β-spin electron with respect to the ground state, a CI singles method (such as used by ZINDO) should be able to describe this excited state. For comparison, the UZINDO//UAM1 excitation energy was 2.28 eV.
  • 58
    • 0003058987 scopus 로고    scopus 로고
    • In the presence of an optically active dopant acid such as camphorsulfonic acid, polyaniline salt films (ES form) are helical. (a) Majidi, M. R.; Kane-Maguire, L. A. P.; Wallace, G. G. Aust. J. Chem. 1998, 51, 23. (b) Innis, P. C.; Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6521. (c) Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6529.
    • (1998) Aust. J. Chem. , vol.51 , pp. 23
    • Majidi, M.R.1    Kane-Maguire, L.A.P.2    Wallace, G.G.3
  • 59
    • 0032163136 scopus 로고    scopus 로고
    • In the presence of an optically active dopant acid such as camphorsulfonic acid, polyaniline salt films (ES form) are helical. (a) Majidi, M. R.; Kane-Maguire, L. A. P.; Wallace, G. G. Aust. J. Chem. 1998, 51, 23. (b) Innis, P. C.; Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6521. (c) Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6529.
    • (1998) Macromolecules , vol.31 , pp. 6521
    • Innis, P.C.1    Norris, I.D.2    Kane-Maguire, L.A.P.3    Wallace, G.G.4
  • 60
    • 0032166187 scopus 로고    scopus 로고
    • In the presence of an optically active dopant acid such as camphorsulfonic acid, polyaniline salt films (ES form) are helical. (a) Majidi, M. R.; Kane-Maguire, L. A. P.; Wallace, G. G. Aust. J. Chem. 1998, 51, 23. (b) Innis, P. C.; Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6521. (c) Norris, I. D.; Kane-Maguire, L. A. P.; Wallace, G. G. Macromolecules 1998, 31, 6529.
    • (1998) Macromolecules , vol.31 , pp. 6529
    • Norris, I.D.1    Kane-Maguire, L.A.P.2    Wallace, G.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.