Abstract
In the present work, electronic properties of bisphenol A polycarbonate (BPA-PC) including natural charge distribution, global scalar parameters, and molecular electrostatic potential surfaces, have been calculated by using DFT/M06-2X and HF methods with a 6-31++G(d,p) basis set. The results show that the high positive charge was 1.06536 in.C17, and the high negative charges were -0.55030, -0.62666, and -0.74152 in O16, O18, and O19 respectively. The relative high ionization potential and low electron affinity reflect the stability of BPA-PC molecule. The molecular electrostatic potential of the molecule has been evaluated to distinguish the rich and poor electron regions on the surface. Moreover, thermodynamic properties like entropy, heat capacity, and enthalpy have been calculated using the M06-2X method with a 6-31++G(d,p) basis set. It is found that all the investigated thermodynamic properties increase with temperature.
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