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

Gaenko, Alexander V.
Devarajan, Ajitha
Lindh, Roland
Orlandi, Giorgio
Published in Theoretical Chemistry Accounts. 2007, vol. 118, no. 1, p. 271-279
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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Research group Groupe Gagliardi
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GAENKO, Alexander V. et al. Ab initio DFT study of the Z-E isomerization pathways of N-benzylideneaniline. In: Theoretical Chemistry Accounts, 2007, vol. 118, n° 1, p. 271-279. https://archive-ouverte.unige.ch/unige:3600

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Deposited on : 2009-10-02

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