Quadrupolar solvatochromism: 4-amino-phthalimide in toluene

Anatoli A. Milischuk, Dmitry Matyushov

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8 Scopus citations


We present calculations of the temperature dependence of the solvent reorganization energy of 4-amino-phthalimide chromophore in quadrupolar toluene. The reorganization energy is a sum of the contributions from quadrupolar and induction solvation. We employ several calculation formalisms in order to evaluate their performance against the experiment. The point-dipole and full atomic distributions of solute charge are compared to show that the point-dipole approximation works well for this chromophore. We also show that most of the reorganization entropy comes from the quadrupolar response. Induction solvation amounts to about 10% of the entropy. Both the reorganization energy and the reorganization entropy are greatly affected by the local solute-solvent density profile (density reorganization) which contributes about half of their values. The induction reorganization energy is strongly affected by the microscopic, nonlocal nature of the density fluctuations of the solvent around the solute.

Original languageEnglish (US)
Article number204502
JournalJournal of Chemical Physics
Issue number20
StatePublished - May 28 2006

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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