Analysis of indolylfulgide spectral properties using time dependent density functional theory

An analysis of absorbance maxima of 10 indolylfulgides (open and closed isomeric forms) by time-dependent density functional theory (TD-DFT) is presented. Ground state structures were examined using density functional theory (DFT), using five different functionals. TD-DFT was applied to each structure using four different functionals and the theoretical calculations were compared to experimental data. Comparison of these data was used to determine which functional best describes the ground and excitation energies of the investigated indolylfulgides. Overall we found that by using TD-M06//M06, the vertical excitation energy could be determined within +/-0.058 eV (+/-11 nm). (C) 2012 Elsevier B.V. All rights reserved.