Journal
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
Volume 693, Issue -, Pages 23-27Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jelechem.2013.01.004
Keywords
H-bonding; DFT calculations; XPS; Planarity
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Density functional theory (OFT) calculations of the relative stabilities and harmonic vibrational spectra of four different conformers of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenyl-1H-benzo[d] imidazole (BlmBEd) are presented and compared with experimental IR data. BlmBEd, containing phenyl substituted benzimidazole as the acceptor and 3,4-ethylenedioxythiophene (EDOT) as the donor unit, was electrochemically polymerized in different pH media earlier. Electronic states of nitrogen in benzimidazole unit of synthesized polymeric films were analyzed via X-ray photoelectron spectroscopy. Both DFT and XPS results suggest the presence of an intramolecular H-bond between the amine of the imidazole and the oxygen of the EDOT molecules. Additionally, the quantity of the H-bond can be controlled via treatment of an acid (trifloroacetic acid) and a base (sodium hydroxide) as we stated in our previous study. (C) 2013 Elsevier B.V. All rights reserved.
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