Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study.

ABSTRACT: Hartree-Fock (HF) and Density Functional Theory (DFT) studies were conducted to assess the impact of potassium doping on the thermodynamic, optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments. Doping was carried out on the virgin monomer (M1) and on the derivative monomer (M2) with the nitro group NO₂. Three doped monomers were investigated including, the monomer M3 obtained from M1 by substituting the H atom with a potassium, the monomer M4 by substituting two H atoms and the monomer M5 obtained from M2 by substituting the H atom. Findings proved that the use of potassium and the nitro group is an excellent process to improve the electronics properties of styrylquinoline virgin monomers.

SUBMITTER: Noudem P 

PROVIDER: S-EPMC9674889 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature