메뉴 건너뛰기




Volumn 4, Issue 9, 1998, Pages 1667-1677

Modeling the growth and molecular structure of electrically conducting polymers: Application to polypyrrole

Author keywords

Ab initio calculations; Density functional calculations; Polpyrrole; Polymerizations; Semi empirical modeling

Indexed keywords


EID: 0031713087     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19980904)4:9<1667::AID-CHEM1667>3.0.CO;2-V     Document Type: Article
Times cited : (29)

References (54)
  • 14
    • 0029488315 scopus 로고
    • and references therein
    • b) P. Audebert, P. Hapiot, Synth. Met. 1995, 75, 95, and references therein;
    • (1995) Synth. Met. , vol.75 , pp. 95
    • Audebert, P.1    Hapiot, P.2
  • 25
    • 0344935346 scopus 로고    scopus 로고
    • note
    • Thermodynamic control of the reaction that yields the dihydrodimer has not been investigated.
  • 30
    • 0345366769 scopus 로고    scopus 로고
    • note
    • MINDO/3 and PM3 were also compared with the AM1 results; the three methods converge to a similar transition state structure. Relative energy barriers for different coupling sites calculated by AM1 and MINDO/3 are similar and consistent with ab initio calculations. In contrast, PM3 calculations are in complete disagreement with the ab initio calculation. This is not surprising, since PM3 is known to predict unrealistic partial charges on nitrogen atoms.
  • 43
    • 33748960439 scopus 로고
    • K. N. Houk, Y. Li, J. D. Evamseck, Angew. Chem. 1992, 104, 711; Angew. Chem. Int. Ed. Engl. 1992, 31, 682
    • (1992) Angew. Chem. Int. Ed. Engl. , vol.31 , pp. 682
  • 51
    • 0344504567 scopus 로고    scopus 로고
    • note
    • Coupling with formation of a C-N bond was not investigated.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.