Skip navigation
Skip navigation

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

Description

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
URI: http://hdl.handle.net/1885/56814
Source: Journal of Molecular Structure: Theochem
DOI: 10.1016/j.theochem.2006.12.047

Download

File Description SizeFormat Image
01_Preat_A_TD-DFT_investigation_of_UV_2007.pdf420.58 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator