Understanding the charge density distribution and the electrostatic properties of hexadecane molecular nanowire under electric field using DFT and AIM theory

► CD analysis on Hexadecane has been carried out for different applied electric fields. ► The applied electric field significantly decreases the HOMO-LUMO gap. ► The positive Laplacian shows Au-S bonds exhibit closed-shell type of interaction. ► The field alters the energy density distribution of the molecular wire. ► The applied electric field redistributed the charges in the molecule.