title: Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor.
abstract: In this study, indigo based dyes with high non-linear optical response have been investigated. Density functional theory (DFT) was used to study non-linear optical properties of indigo and newly designed dyes (IM-Dye-0, IM-Dye-1, IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. The HOMO-LUMO energy gaps of newly designed dyes were smaller as compare with indigo dye. Absorption maxima of newly designed dyes strongly red shifted as compare with indigo dye. High non-linear optical (NLO) response of newly designed dyes revealed that these materials would be excellent for NLO applications. This theoretical approach of designing will pave the way for experimentalists to synthesize high response NLO compound.
authors.affiliation: Department of Chemistry, University of Sargodha, Sargodha, Pakistan. Electronic address: asifmahmood023@gmail.com.
authors.forename: Asif
authors.initials: A
authors.lastname: Mahmood
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, Pakistan.
authors.forename: Muhammad Imran
authors.initials: MI
authors.lastname: Abdullah
authors.affiliation: Sustainable Energy Technologies Center, College of Engineering, King Saud University, P.O. Box 800, Riyadh 11421, Saudi Arabia.
authors.forename: Salah Ud-Din
authors.initials: SU
authors.lastname: Khan
mesh_terms: D004396:Coloring Agents; D003198:Computer Simulation; D004583:Electrons; D007203:Indigo Carmine / Q000737:chemistry*; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D004396:Coloring Agents; D007203:Indigo Carmine
keywords: Density functional theory; Hyperpolarizability; Indigo dye; Non-linear optical properties; Polarizability