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Volumn , Issue 6, 2005, Pages 1042-1051

A spectroscopic and computational study on the effects of methyl and phenyl substituted phenanthroline ligands on the electronic structure of Re(I) tricarbonyl complexes containing 2,6-dimethylphenylisocyanide

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; COMPLEXATION; DYES; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANOMETALLICS; QUENCHING; RHENIUM;

EID: 16244408668     PISSN: 14779226     EISSN: None     Source Type: Journal    
DOI: 10.1039/b415079a     Document Type: Article
Times cited : (44)

References (66)
  • 40
    • 16244398299 scopus 로고
    • PhD Thesis, University of North Carolina, Chapel Hill, NC
    • (a) J. V. Caspar, PhD Thesis, University of North Carolina, Chapel Hill, NC, 1982;
    • (1982)
    • Caspar, J.V.1
  • 42
    • 16244422885 scopus 로고    scopus 로고
    • note
    • 2 are indicative of the relative contributions of the high and the low vibrational modes to the fine vibronic structure of the emission.
  • 47
    • 16244417077 scopus 로고    scopus 로고
    • note
    • The CPCM is designed to account for the bulk physical properties of the solvent. It does not account for specific solvent-solute interactions. The TDDFT is known to perform well for the computing of charge transfer excited states between closely spaced moieties. The tandem use of CPCM and TDDFT is currently the most suitable computational approach for the treatment of the solvent effects to the transition metal complexes excited state energies.
  • 54
    • 16244363592 scopus 로고    scopus 로고
    • note
    • Geometry optimization in solvents was not achieved. Partial optimizations (change in distance of less than 0.001 Å and change in angles of less than 0.01°) followed by TDDFT/CPCM calculation produced excited-state energies that were not in better agreement with the experimental excited-state energies than the excited state energies based on the gas phase optimized geometry.
  • 65
    • 16244387572 scopus 로고    scopus 로고
    • note
    • These assignments were made based on the major contributing excitation. The singlet excited-states had contributions from several excitations. For those presented with solid bars there was a major contributing excitation (with a transition coefficient for the major excitation being higher than the transition coefficient of the other excitations by more than 0.2). For some singlet excited-states, however, there was more than one contributing excitation with high transition coefficient. Singlet excited-states that contained contributions from several excitations with transition coefficients that were within 0.2 of the major excitation transition coefficient are assigned as mixed singlet excited-states and are presented with dotted vertical bars.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.