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.

Tunable Electrical-Sensing Performance of Random-Alternating Layered Graphene/Polyaniline Nanoarchitectures

“…The sorption of the target moleculeammonia in G-PANI filmsis a major factor determining the response profile, in which noncovalent interactions between the PANI/dopant and ammonia play an important role, including π–π stacking and van der Waals forces. Density functional theory (DFT) and the Hartree–Fock (HF) method were employed to estimate the interaction of PANI/dopants with ammonia . The pentamer structure of PANI was employed with the molecular structures of other dopant compounds as miniature models for the calculations.…”

“…Density functional theory (DFT) and the Hartree−Fock (HF) method were employed to estimate the interaction of PANI/dopants with ammonia. 30 The pentamer structure of PANI was employed with the molecular structures of other dopant compounds as miniature models for the calculations. Table 1 presents the calculated interaction energies (E int ), along with the absolute energies (E ab ) of the individual components.…”

Monoammonium salts of multiprotic acids as dopants for proton-conductive hydrogel membranes: the effects of anions

“…anion as acceptor formed hydrogen bond with the N-H bond of amide. 19 Hydrogen bond between the H 2 PO 4 À anion and amide was also evidenced by the band shi of the stretching vibration of the P]O bond from 1157 cm À1 in the spectrum of NH 4 H 2 PO 4 solution to 1116 cm À1 in that of HG-AH 2 PO 4 (Fig. 3b).…”

Two-dimensional Infrared Spectroscopy Reveals Better Insights of Structure and Dynamics of Protein

“…This coupling information would allow for the determination of backbone and side chain dynamics in peptides and proteins. In addition, the C=O double-bond structure in the carboxylic ester group of MB necessarily represents a local oscillator like the amide I band in proteins and provides a convenient mode for the model studies [65][66][67]. Diagonal PES has been calculated along with pairwise, as well as triple coupling potentials.…”