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Volumn 46, Issue 6, 2007, Pages 2080-2093

Effects of benzoannulation and α-octabutoxy substitution on the photophysical behavior of nickel phthalocyanines: A combined experimental and DFT/TDDFT study

Author keywords

[No Author keywords available]

Indexed keywords

INDOLE DERIVATIVE; NICKEL; PHTHALOCYANINE;

EID: 34047148297     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic061524o     Document Type: Article
Times cited : (43)

References (52)
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    • Phthalocyanines: Properties and Applications; Leznoff, C. C., Lever, A. B. P., Eds.; VCH Publishers: New York, 1990-1996; Vols. 1-4.
    • (1990) Phthalocyanines: Properties and Applications , vol.1-4
  • 8
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    • Kadish, K. M, Smith, K. M, Guilard, R, Eds, Academic Press: New York
    • Ishii, K.; Kobayashi, N. In The Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic Press: New York, 2003.
    • (2003) The Porphyrin Handbook
    • Ishii, K.1    Kobayashi, N.2
  • 9
    • 33746333161 scopus 로고    scopus 로고
    • Kadish, K. M, Smith, K. M, Guilard, R, Eds, Academic Press: New York
    • Lecomte, C.; Rohmer, M. M.; Benard, M. In The Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic Press: New York, 2003.
    • (2003) The Porphyrin Handbook
    • Lecomte, C.1    Rohmer, M.M.2    Benard, M.3
  • 15
    • 34047144220 scopus 로고    scopus 로고
    • J. Gen. Chem. USSR (Engl. Transl.) 1969, 39, 2495.
    • J. Gen. Chem. USSR (Engl. Transl.) 1969, 39, 2495.
  • 18
    • 0012918529 scopus 로고    scopus 로고
    • Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands
    • Amsterdam Density Functional Program; Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands. http://www.scm.com.
    • Amsterdam Density Functional Program
  • 22
    • 5944261746 scopus 로고    scopus 로고
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406).
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822 (Erratum: Phys. Rev. B 1986, 34, 7406).
  • 31
    • 34047092620 scopus 로고    scopus 로고
    • What we call LMCT transitions are not really ligand-to-metal CT transitions, the classification in terms of LMCT used here being merely based on the character of the orbitals involved in the transitions. In fact, a thorough analysis of the changes in Mulliken population accompanying these transitions reveals that no net charge transfer occurs from the ligand to the metal, but only a reorganization of the electronic density occurs, which happens quite frequently in the so-called LMCT states of transition-metal complexes (for an extensive discussion on this topic, see ref 31, Therefore, the well-known failure of TDDFT in predicting the excitation energies of charge-transfer states correctly (see refs 31-35) does not occur here, and the TDDFT energies calculated for the LMCT states can be trusted
    • What we call LMCT transitions are not really ligand-to-metal CT transitions, the classification in terms of LMCT used here being merely based on the character of the orbitals involved in the transitions. In fact, a thorough analysis of the changes in Mulliken population accompanying these transitions reveals that no net charge transfer occurs from the ligand to the metal, but only a reorganization of the electronic density occurs, which happens quite frequently in the so-called LMCT states of transition-metal complexes (for an extensive discussion on this topic, see ref 31). Therefore, the well-known failure of TDDFT in predicting the excitation energies of charge-transfer states correctly (see refs 31-35) does not occur here, and the TDDFT energies calculated for the LMCT states can be trusted.
  • 51
    • 34047125128 scopus 로고    scopus 로고
    • The optical absorption spectrum of an excited vibronic state arises from the sum of all possible Franck-Condon transitions to vibrational levels in a higher electronic state. When the origin state is vibrationally cold, transitions originating at the equilibrium geometry are favored because the wave function has maximum amplitude there. However, when the origin state is hot, upward transitions originating closer to the classical turning points become increasingly probable. By their very nature, the vibrational states with high quantum numbers have a higher density of vibrational oscillators below them than do states with lower quantum numbers, and they will therefore cool faster, resulting in different wavelength regions having different cooling lifetimes, as observed here
    • The optical absorption spectrum of an excited vibronic state arises from the sum of all possible Franck-Condon transitions to vibrational levels in a higher electronic state. When the origin state is vibrationally cold, transitions originating at the equilibrium geometry are favored because the wave function has maximum amplitude there. However, when the origin state is hot, upward transitions originating closer to the classical turning points become increasingly probable. By their very nature, the vibrational states with high quantum numbers have a higher density of vibrational oscillators below them than do states with lower quantum numbers, and they will therefore cool faster, resulting in different wavelength regions having different cooling lifetimes, as observed here.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.