Synthesis, spectroscopic characterization, and DFT-based solvation studies of static and dynamic Nonlinear Optical activity and Light Harvesting Efficiency of 5-nitro-3-phenyl-7-azaindole

Azaindoles are recognized as important scaffolds in numerous applications, including drug development and optical applications. Here, 5-nitro-3-phenyl-7-azaindole was synthesized and characterized using FT-IR, NMR, and LCMS techniques. DFT calculations using the M06-2X/def2-TZVP level were used to investigate the structural and electronic aspects of the synthesized molecule. DFT-based descriptors including Fukui functions were computed in different solvents to explore the chemical reactivity of the molecule. Reactive sites of the molecule were visualized through the MESP mapping. The TDDFT approach was used to examine the UV-vis spectra and Light Harvesting Efficiency in different solvents. The findings from experiments and theoretical UV-vis spectra were reasonably consistent. Computational study of static and dynamic (omega = 532 nm and 1064 nm) nonlinear optical properties in different solvents were explored. The computed static NLO characteristics (mu, alpha, beta, and gamma) showed favourable results, indicating the molecule's potential in NLO applications. Further, the dynamic NLO values displaying a high third-order response supported this activity.