Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the structure, vibrational force-field, and excited electronic states

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DOIResolve DOI: http://doi.org/10.1063/1.1540614
AuthorSearch for:
TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume118
Issue9
Pages40454051; # of pages: 7
Subjectcopper compounds; density functional theory; excited states; molecular configurations; molecular electronic states; molecular force constants; organic compounds; photoluminescence; triplet state; vibrational states
AbstractNonlocal hybrid density functional theory method is used to study the structure and force field of the copper(I)�diphenanthroline cation. It is demonstrated that it possesses D2d symmetry in the S0 state, however, deformations to D2 symmetry with rotated phenanthroline rings are not costly energetically and, in fact, such D2 structure is the minimum of the T1 state. Time-dependent DFT method is utilized to calculate the excited electronic states and the visible and UV absorption spectrum. It is shown that the S3 state of B2 symmetry and of metal-to-ligand charge transfer (MLCT) character, is responsible for the ca. 470 nm visible absorption band, while dipole transitions to the S1 and S2 states are symmetry forbidden. We find four triplet electronic states closely spaced and lying just below the S1 state. The ordering and spacing of the lowest triplet and singlet excited states nicely explains the properties of the observed photoluminescence. The calculated maximum of photoluminescence of 759 nm is in a good agreement with the experiment (ca. 730 nm).
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12332865
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Record identifier38218b9a-3fe3-477f-825f-b2b6af6b4eb4
Record created2009-09-10
Record modified2016-05-09
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