Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: Insights from experimental and DFT/TDDFT studies

Inorganic Chemistry

Volumn 44, Issue 19, 2005, Pages 6609-6622

  Rosa, Angela ^a   Ricciardi, Giampaolo ^a   Baerends, Evert Jan ^b   Zimin, Mikhail ^c   Rodgers, Michael A J ^c   Matsumoto, Shingo ^d   Ono, Noboru ^d  

^a UNIVERSITY OF BASILICATA   (Italy)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c BOWLING GREEN STATE UNIVERSITY   (United States)

^d EHIME UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

METALLOPORPHYRIN; NICKEL;

ARTICLE; ATOMIC ABSORPTION SPECTROMETRY; CHEMICAL STRUCTURE; CHEMISTRY; ELECTROCHEMISTRY; OPTICS; PHOTOCHEMISTRY;

ELECTROCHEMISTRY; METALLOPORPHYRINS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NICKEL; OPTICS; PHOTOCHEMISTRY; SPECTROPHOTOMETRY, ATOMIC;

EID: 25144523377     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic050838t     Document Type: Article

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70. The calculated excitation energies of these states are not expected to suffer the well-known failure of TDDFT in predicting the excitation energies of long-range charge-transfer states correctly (see refs 71-73). This is true for the excited states classified in this paper as LMCT or MLCT. The classification in terms of SPCT, LMCT, and MLCT is performed only on the basis of the character of the orbitals involved in the transitions. In the excitations with which we are dealing, no net charge transfer occurs from one moiety to another moiety of the complex, but a reorganization of the electronic density within the macrocycle or the metal orbitals does occur. As stressed in ref 68, this happens quite frequently in the so-called charge-transfer states (LL′CT, LMCT, MLCT) of transition metal complexes. For instance, the excitation of an electron out of a ligand orbital to a (mostly) d orbital is often accompanied by a change in the composition of the other orbitals (the "passive" orbitals) in such a way that the total d population remains practically the same. This is a consequence of the strong d-d repulsion. Exciting an electron from a ligand orbital to the d shell in a one-electron transition will increase the d population. However, this increased d population will destabilize the d levels with the effect that the d mixing into other occupied ligand orbitals diminishes, which has the effect of decreasing the total d population. The net effect is usually very little change in the d population.
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