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

Gaenko, Alexander V.; Devarajan, Ajitha; Gagliardi, Laura; Lindh, Roland LU and Orlandi, Giorgio (2007) In Theoretical Chemistry Accounts 118(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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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Theoretical Chemistry Accounts
volume
118
issue
1
pages
271 - 279
publisher
Springer
external identifiers
  • wos:000247786800029
  • scopus:34547363939
ISSN
1432-881X
DOI
10.1007/s00214-007-0319-1
language
English
LU publication?
yes
id
7d18cea9-36e0-44de-b8be-ff4df01f98e1 (old id 646078)
date added to LUP
2007-12-10 14:33:10
date last changed
2017-01-01 07:23:17
@article{7d18cea9-36e0-44de-b8be-ff4df01f98e1,
  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.},
  author       = {Gaenko, Alexander V. and Devarajan, Ajitha and Gagliardi, Laura and Lindh, Roland and Orlandi, Giorgio},
  issn         = {1432-881X},
  language     = {eng},
  number       = {1},
  pages        = {271--279},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline},
  url          = {http://dx.doi.org/10.1007/s00214-007-0319-1},
  volume       = {118},
  year         = {2007},
}