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Volumn 24, Issue 7, 2005, Pages 1578-1585

Color tuning of cyclometalated iridium complexes through modification of phenylpyrazole derivatives and ancillary ligand based on ab initio calculations

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CALCULATIONS; CARBOXYLIC ACIDS; CARRIER CONCENTRATION; CHEMICAL MODIFICATION; COLOR; DERIVATIVES; PHENOLIC RESINS; SYNTHESIS (CHEMICAL);

EID: 20144386763     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om049419e     Document Type: Article
Times cited : (147)

References (44)
  • 41
    • 16244419991 scopus 로고    scopus 로고
    • note
    • DFT calculations were performed at the B3LYP level. Basis set: Ir (Stuttgart ECP) and CHON (6-31G). The HOMO and LUMO energies were determined after geometry optimization via the DFT method. The meridional-like structures were modeled based on the X-ray crystal structures. See the Supporting Information for detailed calculations.
  • 44
    • 16244375767 scopus 로고    scopus 로고
    • note
    • 3.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.