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Volumn 1, Issue 1, 2005, Pages 95-106

Computational and spectroscopic studies of Re(I) bipyridyl complexes containing 2,6-dimethylphenylisocyanide (CNx) ligand

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EID: 16244362622     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct049956g     Document Type: Article
Times cited : (62)

References (54)
  • 23
    • 77958466779 scopus 로고
    • Ph. D. Thesis, Massachusetts Institute of Technology
    • (c) Luong, J. C. Ph. D. Thesis, Massachusetts Institute of Technology, 1981.
    • (1981)
    • Luong, J.C.1
  • 42
    • 77958489627 scopus 로고    scopus 로고
    • 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 excitedstates between closely spaced moieties
    • 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 excitedstates between closely spaced moieties.
  • 43
    • 77958498489 scopus 로고    scopus 로고
    • 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 gasphase optimized geometry
    • 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 gasphase optimized geometry.
  • 46
    • 77958482515 scopus 로고    scopus 로고
    • + was optimized using the procedure described in the Computational section and is available in Supporting Information Table S1
    • + was optimized using the procedure described in the Computational section and is available in Supporting Information Table S1.
  • 50
    • 77958495059 scopus 로고    scopus 로고
    • triplet excited-states were calculated based on the lowestlying triplet state geometry because according to Kasha's rule this state would be the emitting state. Thus the triplet excited-states were determined based on the most stable triplet geometry. Triplet excited-states calculated based on the singlet ground-state geometry are multiplicity forbidden f= 0
    • The triplet excited-states were calculated based on the lowestlying triplet state geometry because according to Kasha's rule this state would be the emitting state. Thus the triplet excited-states were determined based on the most stable triplet geometry. Triplet excited-states calculated based on the singlet ground-state geometry are multiplicity forbidden (f= 0).
  • 51
    • 0004182966 scopus 로고
    • 2nd ed.; Saunders College Publishing: Orlando, Florida
    • Drago, R. S. Physical Methods for Chemist, 2nd ed.; Saunders College Publishing: Orlando, Florida, 1992; p 123.
    • (1992) Physical Methods for Chemist , pp. 123
    • Drago, R.S.1
  • 54
    • 0035412690 scopus 로고    scopus 로고
    • correction factor is within the range reported for correction of B3LYP computed vibrational frequencies for positive transition metal complex ions as outlined in the following
    • The correction factor is within the range reported for correction of B3LYP computed vibrational frequencies for positive transition metal complex ions as outlined in the following: Zhou, M.; Andrews, L.; Bauschlicher, C. W., Jr. Chem. Rev. 2001, 101, 1931.
    • (2001) Chem. Rev. , vol.101 , pp. 1931
    • Zhou, M.1    Andrews, L.2    Bauschlicher, C.W.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.