Theoretical analysis of singlet and triplet excited states of nickel porphyrins

Download
  1. Get@NRC: Theoretical analysis of singlet and triplet excited states of nickel porphyrins (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1063/1.1762875
AuthorSearch for: ; Search for: ; Search for:
TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume121
Issue3
Pages13171324; # of pages: 8
Subjectdensity functional theory; excited states; gradient methods; nickel; nickel compounds; nonradiative transitions; organic compounds; oscillator strengths; radiation quenching
AbstractLocal density and generalized gradient approximation time-dependent density functional methods have been used for calculation of the singlet and triplet excited states of nickel�porphine, Ni�tetraphenyloporphine, and Ni�octaethyloporphyrine. Special attention is paid to metal�ligand transitions and d�d transitions. It is shown that the lowest exited singlet states of the three compounds can be described as a transfer of an electron from the porphine ring to the dx2�y2 orbital of the nickel atom. On the other hand, the lowest excited triplet state arises from promotion of an electron between two nickel d orbitals, an occupied dz2 and an empty dx2�y2. It is proposed that a rapid quenching of the excited singlet states is due to an ultrafast intersystem crossing between 1Eg and 3Eg or 3B1g states.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12337888
Export citationExport as RIS
Report a correctionReport a correction
Record identifierb0b89e2c-b82c-4231-82d4-812b4cae3700
Record created2009-09-10
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)