Please use this identifier to cite or link to this item:
|Title:||Comparative ab initio and DFT study of neutral aniline oligomers||Authors:||Lim, S.L.
|Issue Date:||15-Jun-2000||Citation:||Lim, S.L., Tan, K.L., Kang, E.T., Chin, W.S. (2000-06-15). Comparative ab initio and DFT study of neutral aniline oligomers. Journal of Chemical Physics 112 (23) : 10648-10658. ScholarBank@NUS Repository. https://doi.org/10.1063/1.481698||Abstract:||The geometric and electronic structures of neutral aniline oligomers were investigated using comparative ab initio restricted Hartree-Fock (RHF) and density functional theory (DFT) calculations to model polyaniline in different oxidation states. The various base forms of polyaniline were leucoemeraldine (LM) trimer, pernigraniline (PNA) trimer and an emeraldine (EM) pentamer. The DFT calculations carried out in Becke-Lee-Yang-Parr (BLYP) functionals reproduced the approximately 4.0 eV π-π* transition of LM base and the approximately 2.0 eV Peierls gap transition of PNA base. However, RHF method predicted large discrepancies with experimental measurements.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/66491||ISSN:||00219606||DOI:||10.1063/1.481698|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jul 7, 2020
WEB OF SCIENCETM
checked on Jun 30, 2020
checked on Jun 29, 2020
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.