Sensor Application of Co-Polymer of Pyrrole and Aniline for Volatile Organic Compounds: A DFT Study
Density functional theory calculations are performed to evaluate the sensing ability of co-polymer of pyrrole aniline for volatile organic compounds (VOCs). Interaction energies of PPA-X (X = Cl2, NH3, SO3, CH2O and HF) are calculated at B3LYP/6-31G (d)...