Prediction of electronic and vibrational properties of poly (hexamethylene biguanide) hydrochloride: A combined theoretical and experimental investigation

•The electronic and vibrational characteristics of the PHMB molecule were investigated using DFT simulations.•Insights into the PHMB molecular structure are obtained from the Raman and infrared spectra.•The electronic structure of the PHMB informs its stability and the chemical structure of possible nanocarriers for drug-delivery applications.