Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.481698
Title: Comparative ab initio and DFT study of neutral aniline oligomers
Authors: Lim, S.L. 
Tan, K.L. 
Kang, E.T. 
Chin, W.S. 
Issue Date: 15-Jun-2000
Source: 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.

SCOPUSTM   
Citations

32
checked on Dec 5, 2017

WEB OF SCIENCETM
Citations

35
checked on Nov 14, 2017

Page view(s)

43
checked on Dec 9, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.