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Volumn 12, Issue 14, 2006, Pages 3759-3767

Tuning of electronic properties in thienyl-phosphole π-conjugated systems through P-functionalization monitored by Raman spectroscopy

Author keywords

Density functional calculations; Electronic structure; Oligothiophenes; Phospholes; pi conjugation; Raman spectroscopy

Indexed keywords

AROMATIC COMPOUNDS; ELECTRONIC PROPERTIES; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SULFUR COMPOUNDS;

EID: 33646523400     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200501159     Document Type: Article
Times cited : (27)

References (75)
  • 40
    • 0003795078 scopus 로고    scopus 로고
    • (Eds.: K. B. Dillon, F. Mathey, J. F. Nixon), John Wiley and Sons, Chichester
    • f) Phosphorus: the Carbon Copy (Eds.: K. B. Dillon, F. Mathey, J. F. Nixon), John Wiley and Sons, Chichester, 1998;
    • (1998) Phosphorus: The Carbon Copy
  • 49
    • 33646521417 scopus 로고    scopus 로고
    • note
    • 10: 271 nm, f= 0.082, HOMO→LUMO + 2, HOMO-2→ LUMO and HOMO-1→LUMO.
  • 75
    • 33646509575 scopus 로고    scopus 로고
    • note
    • Vertical electronic excitation energies and oscillator strengths were computed by using the TD-DFT approach. At least the 30 lowest-energy electronic excited-states were computed. TD-DFT ·calculations were carried out at the B3LYP/6-31G** level of theory.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.