Spectral shift of π→π* transition for p -nitroaniline based on a new expression of nonequilibrium solvation energy

Jian Li, Hai Sheng Ren, Jian Yi Ma, Xiang Yuan Li

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

According to the nonequilibrium solvation theory studies, a constrained equilibrium principle 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 deduced. 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.

Original languageEnglish (US)
Pages (from-to)181-188
Number of pages8
JournalChinese Journal of Chemical Physics
Volume27
Issue number2
DOIs
StatePublished - Apr 27 2014

Keywords

  • Constrained equilibrium
  • Nonequilibrium solvation theory
  • Solvent reorganization energy
  • Spectral shift

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