A genetic algorithm based determination of the ground and excited (1Lb) state structure and the orientation of the transition dipole moment of benzimidazole

Phys Chem Chem Phys. 2006 Jan 14;8(2):228-35. doi: 10.1039/b512686j. Epub 2005 Nov 8.

Abstract

The structure of benzimidazole has been determined in the electronic ground and excited states using rotationally resolved electronic spectroscopy. The rovibronic spectra of four isotopomers and subsequently the structure of benzimidazole have been automatically assigned and fitted using a genetic algorithm based fitting strategy. The lifetimes of the deuterated isotopomers have been shown to depend on the position of deuteration. The angle of the transition dipole moment with the inertial a-axis could be determined to be -30 degrees. Structures and transition dipole moment orientation have been calculated at various levels of theory and were compared to the experimental results.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Benzimidazoles / chemistry*
  • Computer Simulation*
  • Electrons
  • Microwaves
  • Models, Molecular
  • Molecular Structure
  • Spectrum Analysis

Substances

  • Benzimidazoles
  • benzimidazole