메뉴 건너뛰기




Volumn 107, Issue 23, 1997, Pages 10075-10084

Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001169257     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474144     Document Type: Article
Times cited : (67)

References (71)
  • 41
    • 85033322749 scopus 로고    scopus 로고
    • note
    • It is assumed here that the system under consideration is a closed-shell system.
  • 51
    • 0000189651 scopus 로고
    • 2(HF or exact exchange)=0.20. These optimum values were obtained by A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 71
    • 85033291407 scopus 로고    scopus 로고
    • note
    • In an infinite anti-transoid polymethineimine chain with a perfect translational symmetry, the adjacent CNC and NCN angles must be the same (119.3°). In the anti-transoid oligomer with 7 C=N bonds, adjacent CNC and NCN angles which are located near the center of the molecule were found to be 117.0° and 120.8°, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.