Calculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomers

Abstract

In spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.