Journal of Cluster Science

, Volume 28, Issue 3, pp 1071–1081

The Effect of Intermolecular Hydrogen Bonding on the Polyaniline Water Complex

Original Paper
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Abstract

The polyaniline water hydrogen-bonded complex was studied by first-principles calculation. The density functional theory method was used to calculate the structure characters, natural bond orbital charge distribution, infrared spectra and the frontier molecular orbital. Results showed that the H–O···H–N and C–N···H–O type intermolecular hydrogen bonds were formed. The bonds involved in the intermolecular H-bond were all influenced by the hydrogen bonding interaction. During the hydrogen bond formation, the polymer chains in the complexes were all charged, which can be an important factor contributing to the increase of electrical conductivity. The N1–H vibration was strongly influenced, and the locations as well as the intensities of N1–H absorption bands were all changed in the complexes. In the orbital transition of HOMO to LUMO, the electron density transferred from benzenoid ring to quinoid ring.

Keywords

First-principles DFT Hydrogen bond Electrical conductivity 

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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.School of Materials Science and EngineeringDalian University of TechnologyDalianPeople’s Republic of China

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