Influence of benzothiophene acceptor moieties on the non-linear optical properties of pyreno-based chromophores: first-principles DFT framework
Iqra Shafiq, Saadia Haq, Tayyaba Javed, Saifullah Bullo, Sarfraz Ahmed, Norah Alhokbany, Tansir Ahamad
Abstract
esu), including a lowered band gap of 2.340 eV, the maximum softness value of 0.4273 eV, and the lowest hardness value of 1.170 eV as compared to other chromophores. The incorporation of different acceptors and thiophene as a π-spacer in this structural alteration significantly contributed to achieving remarkable NLO responses. Therefore, our findings may motivate experimentalists to synthesize these designed NLO active materials for the current advanced technological applications.
Topics & Concepts
BenzothiopheneChromophoreAcceptorChemistryNonlinear opticalComputational chemistryPhotochemistryOrganic chemistryNonlinear systemPhysicsThiopheneQuantum mechanicsNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesMolecular spectroscopy and chirality