Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
2007 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 118, no 1, 271-279 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2007. Vol. 118, no 1, 271-279 p.
IdentifiersURN: urn:nbn:se:uu:diva-143890DOI: 10.1007/s00214-007-0319-1OAI: oai:DiVA.org:uu-143890DiVA: diva2:392342