title: Excited-state hydrogen-bonding dynamics of camphorsulfonic acid doped polyaniline: a theoretical study.
abstract: 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···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.
authors.affiliation: School of Materials Science and Engineering, Dalian University of Technology, Dalian 116085, P. R. China. duanyp@dlut.edu.cn.
authors.forename: Yahong
authors.initials: Y
authors.lastname: Zhang
authors.forename: Yuping
authors.initials: Y
authors.lastname: Duan
authors.forename: Tongmin
authors.initials: T
authors.lastname: Wang