Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach.

In the current study, two organic salts ( and ) are synthesized, and then crystalline structures are characterized by FTIR, UV spectroscopy, and X-ray crystallographic studies. The organic salts and are optimized at the M06/6-311G(,)level of theory and further utilized for analysis of natural bond orbitals (NBOs), natural population, frontier molecular orbitals (FMOs), and global reactivity parameters, which confirmed the stability of the studied compounds and charge transfer phenomenon in the studied compounds. The studies further revealed that and are more stable than .

Evaluating Zn-Porphyrin-Based Near-IR-Sensitive Non-Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells.

Porphyrin-based non-fullerene acceptors (NFAs) have shown pronounced potential for assembling low-bandgap materials with near-infrared (NIR) characteristics. Herein, panchromatic-type porphyrin-based molecules (POR1-POR5) are proposed by modulating end-capped acceptors of a highly efficient porphyrin-based NFA PORTFIC(POR) for organic solar cells (OSCs). Quantum chemical structure-property relationship has been studied to discover photovoltaic and optoelectronic characteristics of POR1-POR5.