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A TD-DFT investigation of UV spectra of pyranoidic dyes: a NCM vs PCM comparison

Preat, Julien; Loos, Pierre-Francois; Assfeld, Xavier; Jacquemin, Denis; Perpete, Eric A


We report the calculation of the UV spectra of more than 40 substituted coumarins and chromones in solution. In particular, two solvent models are compared, the multipolar expansion model (NCM) developed in Nancy and the PCM scheme developed in Pisa and Napoli. All calculations are carried out at the NCM-TDPBE0/6-311G(2d,2p)//NCM-B3LYP/6-311G(2d,2p) and at the PCM-TDDFT/6-311+G(2d,2p)//PCM-DFT/6-311G(2d,2p) levels of theory. For most of the studied coumarin and chromone derivatives, there are...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of Molecular Structure: Theochem
DOI: 10.1016/j.theochem.2006.12.047


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