Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates

J Phys Chem A. 2015 May 28;119(21):5145-52. doi: 10.1021/jp5094417. Epub 2014 Dec 5.

Abstract

This study demonstrates that a hybrid density functional theory/molecular mechanics approach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is the estimation of the inhomogeneous broadening based on the hybrid approach, where the polarization between solute and atomically decomposed solvent is taken into account in a self-consistent manner. The potential of this approach is shown by predicting optical absorption bands for three heterocyclic ketoimine difluoroborates in solution.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Borates / chemistry*
  • Chloroform / chemistry
  • Dimethylformamide / chemistry
  • Heterocyclic Compounds / chemistry*
  • Models, Chemical*
  • Molecular Dynamics Simulation*
  • Solutions / chemistry*
  • Solvents / chemistry
  • Spectrum Analysis*
  • Vibration
  • Wavelet Analysis

Substances

  • Borates
  • Heterocyclic Compounds
  • Solutions
  • Solvents
  • Chloroform
  • Dimethylformamide