Nature of the 'dark' state in diphenylacetylene and related molecules: state switch from the linear ??* state to the bent ??* state

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TypeArticle
Journal titleChemical physics letters
ISSN0009-2614
Volume387
Issue4-6
Pages352355; # of pages: 4
AbstractTime-dependent DFT (TD-DFT), CIS, and CASSCF calculations of the excited singlet states of diphenylacetylene demonstrate the existence of a low energy crossing between the initially excited ??* state (1 1B1u in D2h) and the dark ??* state (1 1Au in C2h). The state switch from the linear ??* state to the bent ??* state accounts for all the unusual photophysical and spectroscopic properties of DPA, including an abrupt fluorescence break-off, and the appearance of the temperature/viscosity dependent transient absorption at 700 nm. The calculations also yield the ??*/??* intersection for phenylacetylene and benzonitrile, suggesting that the state switch may be a phenomenon of common occurrence in aromatic molecules containing C?C and C?N groups.
Publication date
Linkhttp://cat.inist.fr/?aModele=afficheN&cpsidt=15588778
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
Identifier1020054x
NPARC number12329185
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Record identifierad63f457-d839-4337-ae72-25ebb9b5c75c
Record created2009-09-10
Record modified2016-05-09
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