Jian Li, Hai-sheng Ren, Jian-yi Ma, Xiang-yuan Li. Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(2): 233-239. doi: 10.1063/1674-0068/27/02/181-188
Citation: Jian Li, Hai-sheng Ren, Jian-yi Ma, Xiang-yuan Li. Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(2): 233-239. doi: 10.1063/1674-0068/27/02/181-188

Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)

doi: 10.1063/1674-0068/27/02/181-188
  • Received Date: 2013-10-31
  • According to the nonequilibrium solvation theory studies, a constrained equilibrium prin-ciple is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is de-duced. Furthermore, the lowest transition of p-nitroaniline (pNA) in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π-π* transition in water, which is in good agreement with the available experimental result of -0.98 eV.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)

doi: 10.1063/1674-0068/27/02/181-188

Abstract: According to the nonequilibrium solvation theory studies, a constrained equilibrium prin-ciple is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is de-duced. Furthermore, the lowest transition of p-nitroaniline (pNA) in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π-π* transition in water, which is in good agreement with the available experimental result of -0.98 eV.

Jian Li, Hai-sheng Ren, Jian-yi Ma, Xiang-yuan Li. Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(2): 233-239. doi: 10.1063/1674-0068/27/02/181-188
Citation: Jian Li, Hai-sheng Ren, Jian-yi Ma, Xiang-yuan Li. Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(2): 233-239. doi: 10.1063/1674-0068/27/02/181-188

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