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Volumn 44, Issue 7, 2005, Pages 2297-2309

Photophysical, spectroscopic, and computational studies of a series of Re(I) tricarbonyl complexes containing 2,6-dimethylphenylisocyanide and 5- and 6-derivatized phenanthroline ligands

Author keywords

[No Author keywords available]

Indexed keywords

1,10 PHENANTHROLINE; 1,10 PHENANTHROLINOPYRROLE; 2,6 DIMETHYLPHENYLISOCYANIDE; 5 CHLORO 1,10 PHENANTHROLINE; 5 METHYL 1,10 PHENANTHROLINE; 5 NITRO 1,10 PHENANTHROLINE; 5,6 DIMETHYL 1,10 PHENANTHROLINE; ALCOHOL; CARBONYL DERIVATIVE; LIGAND; PHENANTHROLINE DERIVATIVE; PHENYL ISOCYANATE; PYRROLE DERIVATIVE; RHENIUM; UNCLASSIFIED DRUG;

EID: 16244387178     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic048786f     Document Type: Article
Times cited : (80)

References (72)
  • 48
    • 16244407471 scopus 로고
    • Ph.D. Thesis, University of North Carolina, Chapel Hill, NC
    • (a) Caspar, J. V. Ph.D. Thesis, University of North Carolina, Chapel Hill, NC. 1982.
    • (1982)
    • Caspar, J.V.1
  • 50
    • 16244419131 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.
  • 64
    • 16244364451 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.
  • 65
    • 16244396822 scopus 로고    scopus 로고
    • note
    • Geometry optimization in solvents was not achieved. Partial optimizations (change in distance of less than 0.001 A 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.
  • 71
    • 16244423417 scopus 로고    scopus 로고
    • note
    • These assignments were made on the basis of 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 the symbol O ........ O.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.