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

Contributors

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

Published in

Theoretical Chemistry accounts, vol. 118, no. 1, p. 271-279

Publication date

2007

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.

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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. doi: 10.1007/s00214-007-0319-1

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Article (Published version)

Identifiers

Additional URL for this publication

http://springerlink.metapress.com/content/h823134870w52776/fulltext.pdf

Journal ISSN

1432-2234
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687downloads

Technical informations

Creation

02/10/2009 15:18:43

First validation

02/10/2009 15:18:43

Update

14/03/2023 15:15:34

Status update

14/03/2023 15:15:34

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