Quantum chemical investigation of Z-shaped Diradicaloid heptazethrene derivatives towards linear and nonlinear...

Heptazethrene derivatives have garnered significant interest due to their potential applications in photovoltaics and optics. Building on previous studies that explored the structure-property relationship for photovoltaic applications, this research delves into a detailed analysis of infrared spectral examination, electron density difference, and non-covalent interactions. Directly linking optical absorption profiles, oscillator strength, and excited state data, such as dipole moment and transition energy, with linear and nonlinear optical polarizability, it is observed that heptazethrene derivatives exhibit desirable average diradical characteristics. These characteristics enhance the linear polarizability by 30-50 % and the nonlinear polarizability by 6-12 times compared to the reference. This investigation positions heptazethrene derivatives as promising materials to enhance optical and photonic technologies in optoelectronic devices.