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Volumn 108, Issue 4, 2004, Pages 691-698

Interplay of conformational states and nonbonded interactions in substituted bithiophenes

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; CHLORINE; CONFORMATIONS; DIMERS; EIGENVALUES AND EIGENFUNCTIONS; FLUORINE; MATRIX ALGEBRA; SUBSTITUTION REACTIONS;

EID: 0442279530     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036614i     Document Type: Article
Times cited : (43)

References (73)
  • 7
    • 0003471459 scopus 로고    scopus 로고
    • Fichou, D., Ed.; Wiley-VCH: Weinheim, Germany
    • Handbook of Oligo- and Polythiophenes; Fichou, D., Ed.; Wiley-VCH: Weinheim, Germany, 1999.
    • (1999) Handbook of Oligo- and Polythiophenes
  • 51
    • 0003365048 scopus 로고    scopus 로고
    • Interaction energy and density in the water dimer. A quantum theory of atoms in molecules insight on the effect of basis set superposition error removal
    • Mezey, P. G., Robertson, B. E., Eds.; Kluwer Book Series Understanding Chemical Reactivity; Chapter 6; Kluwer: Dordrecht, The Netherlands, March; hardbound, ISBN 0-7923-6085-0
    • Gatti, C.; Famulari, A. Interaction Energy and Density in the Water Dimer. A Quantum Theory of Atoms in Molecules Insight on the Effect of Basis Set Superposition Error Removal. In Electron, Spin and Momentum Densities and Chemical Reactivity; Mezey, P. G., Robertson, B. E., Eds.; Kluwer Book Series Understanding Chemical Reactivity, Vol. 21, Chapter 6; Kluwer: Dordrecht, The Netherlands, March 2000; hardbound, ISBN 0-7923-6085-0.
    • (2000) Electron, Spin and Momentum Densities and Chemical Reactivity , vol.21
    • Gatti, C.1    Famulari, A.2
  • 57
    • 0442316237 scopus 로고    scopus 로고
    • note
    • The precise numerical values of A and B depend on the method used to compute ρ(r). For MP2/6-31G**, we have derived A = 7.28 au and B = 0.246 au. For B3LYP/6-31G**, we find A = 6.68 au and B = 0.243 au.
  • 59
    • 0442300712 scopus 로고    scopus 로고
    • Available for download from http://www.chemistry.mcmaster.ca/aimpac/.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.