A first principles investigation of isotactic polypropylene

Bulk isotactic polypropylene in the α form was studied using density functional theory-based computations. The computed physical structure of this system is in excellent agreement with available experimental data. The electronic band structure, ionization potential, and electron affinity were also determined. The impact of various types of chemical imperfections (including double bond, hydroxyl, and carbonyl defects) on the electronic structure of bulk isotactic polypropylene was considered. The carbonyl defect was found to cause the most significant impact, resulting in the deepest electron and hole traps.