Open AccessElectronic and Spectral Properties of (PMMA-C102) by Using DFT
Author(s) -
Zahraa Abbas Talib,
Hussein Neama Najeeb
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1818/1/012207
Subject(s) - density functional theory , spectral properties , electrophile , computational chemistry , gaussian , electronic structure , ionization energy , ground state , hybrid functional , spectral line , basis (linear algebra) , materials science , chemistry , ionization , atomic physics , physics , mathematics , quantum mechanics , organic chemistry , ion , catalysis , geometry
In this research, the electronic and spectral properties of PMMA with coumarin dye were studied. The suggested compounds are designed at the Gauss View 5.0.8 program and then relaxed by performing the three parameters Lee-Yang-Parr B3LYP hybrid functional density functional theory DFT method together with SDD basis sets at the Gaussian 09 package of programs to study of their ground state and spectroscopic properties. The electronic properties study included the ionization potential, electronic affinity, hardness, and electrophilicity, while the spectral properties included studying the IR spectra of the suggested compounds.