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论文类型：期刊论文

发表时间：2014-12-21

发表刊物：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录刊物：SCIE、PubMed、Scopus

卷号：16

期号：47

页面范围：26261-26265

ISSN号：1463-9076

摘要：First-principles calculations were performed to study the hydrogen bond in the camphorsulfonic (CSA) acid-doped polyaniline system. The density functional theory (DFT) method was used to calculate the ground-state geometric structure optimization. Meanwhile, the electronic excitation energies and corresponding oscillation strengths of the low-lying electronically excited states were investigated by the time-dependent density functional theory (TDDFT) method. In the acid-doped system, S = O center dot center dot center dot H-N type intermolecular hydrogen bonds were formed. The band lengths at the hydrogen bond formation point were elongated, and the stronger hydrogen-bond interaction causes longer bond stretching. DPA-DMSO was photoexcited to the S2 state which possessed the largest oscillator strength, and the ICPA-DMSO was photoexcited to the S3 state in a similar way. In addition, we also discussed the frontier molecular orbitals and the electron density transition.