An ab initio simulation of the UV/Visible spectra of substituted chalcones

  title={An ab initio simulation of the UV/Visible spectra of substituted chalcones},
  author={Yunsheng Xue and Jie Mou and Y. Liu and X. Gong and Yihua Yang and Lin An},
  journal={Central European Journal of Chemistry},
AbstractThe electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λmax when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are… Expand

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