Vibrational Dynamics and Heat Capacity of Poly (p–Phenylene)

Abstract A computational investigation of Poly (p–Phenylene), also known as PPP, is presented that analyses vibrational frequencies in normal modes and associated dispersion curves utilizing the field of force defined by Urey–Bradley. In addition, modes corresponding to the regions of high density of states and other characteristic features of dispersion curves such as repulsion and exchange of character are discussed. Conformation sensitive modes of other α–helices are compared. Heat capacity is obtained from the dispersion curves via density of states and it is found in agreement with the reported data.