Abstract
Purchase PDF (168 K)
E-mail Article
Add to my Quick Links
Cited By in Scopus (0)
Purchase PDF (420 K)
doi:10.1016/j.cplett.2007.09.074 
Copyright © 2007 Elsevier B.V. All rights reserved.
Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
Denis Jacquemina, 
, 1, 
, Eric A. Perpètea, 1, Giovanni Scalmanib, Michael J. Frischb, Ilaria Ciofinic and Carlo Adamoc, ,
Received 10 September 2007;
References and further reading may be available for this article. To view references and further reading you must purchase this article.
Abstract
Using a TD-PBE0/6-311++G(2d,2p) approach, we compute the absorption and fluorescence spectra of 1,8-naphthalimide in both gas-phase and ethanol. It turns out that the imide moiety only plays a marginal role in the emission spectra which is mainly related to a modification of the carbon–carbon π bonding pattern. The computed fluorescence wavelength in ethanol (388 nm) is in very good agreement with the most recent measurement (384 nm). In addition, the adequacy of the CIS approach for computing the excited-state geometry is investigated together with the relevance of using smaller atomic basis sets.
Graphical abstract
With accurate ab intio tools, we investigate the absorption and fluorescence spectra of 1,8-naphthalimide in both gas-phase and ethanol.
