A combined experimental and theoretical studies on molecular structure and vibrational spectra of polyaniline and polyaniline/silver nanocomposite

作者：Pousti Mohammad; Abbaszadeh Mehran; Iashkenari Mohammad Soleimani; Ghorbani Mohsen^*

来源：Synthetic Metals, 2013, 183: 63-68.

DOI：10.1016/j.synthmet.2013.09.011

• Nanocomposite
• Morphology
• Molecular structure
• Density functional theory

In this study, preparation of polyaniline (PAn) and its nanocomposite containing silver nanoparticles was discussed and molecular structure and vibrational spectra of polyaniline and polyaniline/silver (PAn/Ag) nanocomposite was compared with theoretical studies by using density functional theory (OFT) calculation. In density functional theory calculation, different models of PAn and PAn/Ag were established at low pH (pH = 1). The IR vibrational wavenumbers of these models using DFT-B3LYP with 6-31G/DGDZVP were calculated; and it was compared with experimental IR spectrum. Analyzing the comparison of experimental FTIR result and theoretically calculated IR spectra, Leucoemeraldine-Ag was found to be the actual configuration of PAn/Ag at pH = I.

• 出版日期2013-11-1