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论文类型：期刊论文

发表时间：2017-05-01

发表刊物：JOURNAL OF CLUSTER SCIENCE

收录刊物：SCIE、Scopus

卷号：28

期号：3

页面范围：1071-1081

ISSN号：1040-7278

关键字：First-principles; DFT; Hydrogen bond; Electrical conductivity

摘要：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.