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Ab initio DFT study of Z–E isomerization pathways of <Emphasis Type="Italic">N</Emphasis>–benzylideneaniline |
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| Authors: | Alexander V Gaenko Ajitha Devarajan Laura Gagliardi Roland Lindh Giorgio Orlandi |
| Institution: | (1) St-Petersburg State Institute of Technology (Technical University), Moskovskii av. 26, 198013 St-Petersburg, Russia;(2) Chemistry Department, University of North Dakota, P. O. Box 9024, Grand Forks, ND 58201-9024, USA;(3) Department of Physical Chemistry, Sciences II, University of Geneva, 1211 Geneva 4, Switzerland;(4) Chemical Physics Department, Chemical Center, Lund University, P. O. Box 124, 221 00 Lund, Sweden;(5) Department of Chemistry “G. Ciamician”, University of Bologna, 40126 Bologna, Italy |
| 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. |
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