Linear and nonlinear optical properties of azobenzene derivatives

J Mol Model. 2009 Jun;15(6):581-90. doi: 10.1007/s00894-008-0436-3. Epub 2009 Jan 14.

Abstract

The results of computations of spectroscopic parameters of lowest-lying electronic excited states of azobenezene derivatives are presented. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined resonant (two-photon absorption probabilities) and non-resonant (first-order hyperpolarisability) nonlinear optical properties are also discussed, with an eye towards the performance of recently proposed long-range corrected (LRC) schemes (LC-BLYP and CAM-B3LYP functionals).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Azo Compounds / chemistry*
  • Computer Simulation
  • Models, Chemical
  • Models, Molecular*
  • Molecular Structure
  • Quantum Theory
  • Spectrophotometry / methods*

Substances

  • Azo Compounds
  • azobenzene