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Volumn 68, Issue 23, 2003, Pages 8780-8785

Theoretical Study of Helix Formation in Substituted Phenylene Ethynylene Oligomers

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; MOLECULAR DYNAMICS; SUBSTITUTION REACTIONS;

EID: 0242660930     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo034827y     Document Type: Article
Times cited : (47)

References (40)
  • 19
    • 0242453128 scopus 로고    scopus 로고
    • Wavefunction, Inc
    • Wavefunction, Inc.
  • 22
    • 0242705731 scopus 로고    scopus 로고
    • note
    • Calculations were performed on systems identical with the experimental oligomers except for end groups and side chains. Methyl side chains were used in place of the experimental tetraglycol.
  • 31
    • 0242453132 scopus 로고    scopus 로고
    • note
    • The C2 symmetry equates the stacked form ACEA′C′E′ with BDFB′D′F′. There are two alternating forms, one with substituents at ACEB′D′F′ (which we arbitrarily called Alt1), and one with substiutents at BDFA′C′E′ (Alt2). The oPE helix naturally adopts an offset stack geometry in which the center of a ring in one layer is approximately 1.5 Å off the center of a ring in the subsequent layer. This asymmetry causes the interaction between A and B′ to be different from that between A′ and B. In the Alt1 helix, the substituents should be closer together than in the Alt2 helix.
  • 38
    • 0242705732 scopus 로고    scopus 로고
    • note
    • Calculation of dipole moments of representative monomers shows that the dipole moments roughly parallel the carbonyl bond in esters, and the aliphatic C-O bond in the ethers. Dipole calculations are provided in the Supporting Information.
  • 39
    • 0242621569 scopus 로고    scopus 로고
    • Supporting Information
    • Supporting Information


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.