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Indexed by:期刊论文

Date of Publication:2017-05-01

Journal:JOURNAL OF CLUSTER SCIENCE

Included Journals:SCIE、Scopus

Volume:28

Issue:3

Page Number:1071-1081

ISSN No.:1040-7278

Key Words:First-principles; DFT; Hydrogen bond; Electrical conductivity

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 center dot center dot center dot H-N and C-N center dot center dot center dot 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.