Influence of Br on the nanostructure properties of PMMA Polymer and p-Quaterphynel laser Dye: DFT study

Abstract

The main characteristic of our research focuses on the effects of adding Br to PMMA and structure tetra methely-p-Quaterphynel Dye, the optimized structure of PMMA and structure of tetra methely-p-Quaterphynel Dye in pure case and after doping has been modeled using Gaussian 09 with density functional theory (DFT) calculation and basis set B3LYB.Our work focuses on modify of the electronic properties of PMMA and tetra methely-p-Quaterphynel Dye,energy gap has been deacres after added Br to PMMA and tetra methely-p-Quaterphynel Dye ,as well as uv-vis peak position and intensity. IR spectrum showes appears of new bond at reang of 500-750 in the case of PMMA refer to C-Br. Acknowledgement The authors acknowledge Asst.Prof. Hussein Neama AL-Khegani from Department of Laser Physics, College of Science for woman ,University of Babylon, Hilla, Iraq for helpful advices in this work.