Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation Export

@article{citeulike:2531762, 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 [pi] 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.}, author = {Jacquemin, Denis and Perpete, Eric A. and Scalmani, Giovanni and Frisch, Michael J. and Ciofini, Ilaria and Adamo, Carlo}, citeulike-article-id = {2531762}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.cplett.2007.09.074}, citeulike-linkout-1 = {http://www.sciencedirect.com/science/article/B6TFN-4PT2981-B/2/1b9651f9aa49cd7c125ebef7ed4f7df2}, day = {5}, doi = {10.1016/j.cplett.2007.09.074}, journal = {Chemical Physics Letters}, keywords = {pcm, solvation, tddft, theory}, month = {November}, number = {1-3}, pages = {3--6}, posted-at = {2008-03-14 11:12:56}, priority = {2}, title = {Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation}, url = {http://dx.doi.org/10.1016/j.cplett.2007.09.074}, volume = {448}, year = {2007} }

TY - JOUR ID - citeulike:2531762 L3 - citeulike-article-id:2531762 N2 - 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 [pi] 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. IS - 1-3 JF - Chemical Physics Letters EP - 6 TI - Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation VL - 448 SP - 3 KW - pcm KW - solvation KW - tddft KW - theory AU - Jacquemin, Denis AU - Perpete, Eric AU - Scalmani, Giovanni AU - Frisch, Michael AU - Ciofini, Ilaria AU - Adamo, Carlo PY - 2007/11/05/ UR - http://dx.doi.org/10.1016/j.cplett.2007.09.074 ER -