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Volumn 859, Issue 1-3, 2008, Pages 37-45

Effects of substituents on the electronic properties of polyacetylenes

Author keywords

Conducting polymers; Electron affinities; Ionization energies; Optical transition energies; Polyacetylenes

Indexed keywords


EID: 43949145239     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.02.035     Document Type: Article
Times cited : (4)

References (16)
  • 10
    • 43949088228 scopus 로고    scopus 로고
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J. Montgomery, J. A., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98. Gaussian, Inc., Pittsburgh, PA, 1998.
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J. Montgomery, J. A., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98. Gaussian, Inc., Pittsburgh, PA, 1998.
  • 11
    • 43949147295 scopus 로고    scopus 로고
    • The results for APANH and APANH2+ were taken from Ref. 9.
    • The results for APANH and APANH2+ were taken from Ref. 9.
  • 12
    • 43949131861 scopus 로고    scopus 로고
    • For charged species, the anions (cations) represent a charge one unit lower (higher) than the ground state charges. Thus, for an oligomer with a single positively charged substituent (e.g. an -NH3+), the anion and cation have charges of 0 and +2, respectively.
    • For charged species, the anions (cations) represent a charge one unit lower (higher) than the ground state charges. Thus, for an oligomer with a single positively charged substituent (e.g. an -NH3+), the anion and cation have charges of 0 and +2, respectively.
  • 16
    • 43949145353 scopus 로고    scopus 로고
    • Brédas J.-L., Cornil J., Meyers F., Beljonne D., Skotheim T.A., Elsenbaumer R.L., and Reynolds J.R. (Eds), Marcel Dekker, New York
    • In: Brédas J.-L., Cornil J., Meyers F., Beljonne D., Skotheim T.A., Elsenbaumer R.L., and Reynolds J.R. (Eds). Handbook of Conducting Polymers. second ed. (1998), Marcel Dekker, New York 1
    • (1998) Handbook of Conducting Polymers. second ed. , pp. 1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.