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

Alexander V. Gaenko, Ajitha Devarajan, Laura Gagliardi, Roland Lindh, Giorgio Orlandi

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)271-279
Number of pages9
JournalTheoretical Chemistry Accounts
Volume118
Issue number1
DOIs
StatePublished - Jul 2007

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