Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/646078
- author
- Gaenko, Alexander V. ; Devarajan, Ajitha ; Gagliardi, Laura ; Lindh, Roland LU and Orlandi, Giorgio
- organization
- publishing date
- 2007
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 7d18cea9-36e0-44de-b8be-ff4df01f98e1 (old id 646078)
- date added to LUP
- 2016-04-01 17:03:59
- date last changed
- 2022-01-29 00:06:32
@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}}, doi = {{10.1007/s00214-007-0319-1}}, volume = {{118}}, year = {{2007}}, }