Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline

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Abstract

The ground state properties and absorption spectra of N-benzylideneaniline (NBA) have been studied at the density functional (DFT) and at the time-dependent density functional (TD-DFT) level of the theory. The equilibrium geometries of the E and Z isomers in the ground state and their vibrational frequencies have been computed. Furthermore, the excitation energies of the lowest excited singlet and triplet states and the potential energy curves along the torsion and the inversion isomerization coordinates were evaluated. The results are discussed in light of the available experimental data.

Details

Authors
  • Alexander V. Gaenko
  • Ajitha Devarajan
  • Laura Gagliardi
  • Roland Lindh
  • Giorgio Orlandi
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics
Original languageEnglish
Pages (from-to)271-279
JournalTheoretical Chemistry Accounts
Volume118
Issue number1
Publication statusPublished - 2007
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)