Effects of Solvation On One- and Two-Photon Spectra of Coumarin Derivatives: A TDDFT Study (Preprint)

Abstract

We report one- (OPA) and two-photon absorption (TPA) excitation energies and cross sections for a series of 7-aminocoumarins using time-dependent density functional theory with various basis sets and functionals, including exchange-correlation functionals using the Coulomb-attenuating method (CAMB3LYP and mCAMB3LYP), to evaluate their performance in gas-phase and in solvents. Except for the CAMB3LYP results , the computed OPA excitation energies and transition dipole moments are in good agreement with experiment. The range of errors obtained from various functionals is discussed in detail. The relationship of donor and acceptor groups with OPA and TPA resonances and intensities is also discussed.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2006
Accession Number
ADA475003

Entities

People

  • Kiet A Nguyen
  • Paul N Day
  • Ruth Pachter

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Agreements
  • Air Force
  • Air Force Research Laboratories
  • Alcohols
  • Chemistry
  • Computational Science
  • Coumarins
  • Density Functional Theory
  • Dipole Moments
  • Excitation
  • Governments
  • Laser Dyes
  • Optical Properties
  • Quantum Yields
  • Spectra
  • Two Photon Absorption

Fields of Study

  • Physics

Readers

  • Chemistry (specifically Chemical Fluorescence)
  • Quantum Chemistry