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We performed high-level ab initio quantum chemical calculations, incorporating higher-order excitations, spin–orbit coupling (SOC), and the Gaunt interaction, to calculate the electron affinities (EAs) of alkaline earth (AE) metal atoms (Ca, Sr, Ba, and Ra), which are notably small. The coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method is insufficient to accurately calculate the EAs of AE metal atoms. Higher-order excitations proved crucial, with the coupled-cluster singles, doubles, and triples with perturbative quadruples [CCSDT(2)Q] method effectively capturing dynamic electron correlation effects. The contributions of SOC (ΔESOs) to the EAs calculated using the multireference configuration interaction method with the Davidson correction, including SOC, positively enhance the EAs; however, these contributions are overestimated. The Dirac–Hartree–Fock (DHF)-CCSD(T) method addresses this overestimation and provides reasonable values for ΔESO (ΔESO−D). Employing additional sets of diffuse and core–valence correlation basis sets is critical for accurately calculating the EAs of AE metal atoms. The contributions of the Gaunt interaction (ΔEGaunt) to the EAs of AE metal atoms are negligible. Notably, the CCSDT(2)Q with the complete basis set limit + ΔESO−D + ΔEGaunt produced EA values for Ca, Sr, and Ba that closely aligned with experimental data and achieved accuracy exceeding the chemical accuracy. Based on our findings, the accurately proposed EA for Ra is 9.88 kJ/mol. [ABSTRACT FROM AUTHOR]

Glucose, an abundant and renewable form of biomass, has garnered significant attention in research for its conversion into high‐value chemicals such as gluconic acid. Traditional methods for biomass transformation typically involve high energy input, elevated temperature, pressure, and costly systems. In contrast, photocatalysis emerges as a promising approach to produce organic molecules under mild conditions, harnessing energy from natural sunlight or lamps. This study presents the nitrogen‐enriched graphene with zeolite second Mobil–5 (NenG/ZSM‐5) photocatalyst, evaluated for generating high‐value chemicals (gluconic acid and leucodopaminechrome) under solar light irradiation. The NenG/ZSM‐5 photocatalyst, synthesized from nitrogen‐doped graphene and ZSM‐5, successfully converted dopamine into leucodopaminechrome (71.54 %) — a critical step in dopamine regeneration and transformed glucose into gluconic acid (85 %). The addition of ZSM‐5 to NenG provided stability and enhanced product selectivity. The outstanding performance of the NenG/ZSM‐5 photocatalyst can be attributed to its heightened solar light harvesting potential, appropriate energy band gap, and uniformly arranged π‐electron channels. This research focuses on solar conversion of glucose to gluconic acid and dopamine regeneration, with potential for further exploration in the research domain. [ABSTRACT FROM AUTHOR]

Nicotinamide Adenine Dinucleotide Phosphate (NAD(P)H) plays an important role in numerous biologically significant redox reactions. The photochemical restoration of its oxidized form (NAD(P)+) under physiological conditions is intriguing in the context of integrated photo and catalysis. Herein, we report the functionalized graphitic carbon‐based solar light active photocatalyst by doping boron and fluorine in the native graphitic carbon nitride (GCN) (nonfunctionalized) for the regeneration of enzymatically visible light active coenzyme and in photo‐acetalization reactions. The metal‐free functionalized photocatalyst systems such as BFGCN‐x leads to higher yield NADH and NADPH regeneration. They are also capable of catalyzing acetal reactions in the absence of any Lewis and Bronsted acids. The current research endeavor provides the advancement and the application of functionalized GCN‐based photocatalysts for NADH (61.89%), NADPH (59.84%) regeneration, and photo‐acetalization reactions. [ABSTRACT FROM AUTHOR]

Carbon dioxide reduction together with aerobic oxidative cyclization using eosin Y-based light-harvesting photocatalysts remains a key challenge. In this study, we present the first-ever synthesis of unique in situ Se-infused eosin Y (Sein–EY) flexible photocatalysts through a simple one-pot method. The as-synthesized Sein–EY flexible film photocatalyst exhibits outstanding performance for the production of formic acid (204 μM in 2 h) and aerobic oxidative cyclization of thioamides via the formation of C–N/C–S bonds with outstanding yields (98.6%) when exposed to solar light. The presence of infused Se significantly extends the solar light absorption capacity of the Sein–EY photocatalyst, reaching up to 580 nm. This study opens up a new pathway for the rational design and synthesis of potentially effective Se-infused-EY photocatalysts through a simple and scalable method, enabling both solar chemical production and efficient one-pot three-component reactions. [ABSTRACT FROM AUTHOR]

Elevated global pollution level is the prime reason that contributes to the onset of various harmful health diseases. The products of Biginelli reaction are enormously used in the pharmaceutical industry as they have antiviral, antibacterial, and calcium channel modulation abilities. This work reports a novel eosin Y sensitized boron graphitic carbon nitride (EY‐Ben‐g‐C3N4) as a photocatalyst that efficiently produced 3,4‐dihydropyrimidine‐2‐(1H)‐one by the Biginelli reaction of benzaldehyde, urea, and methyl acetoacetate. The photocatalyst EY‐Ben‐g‐C3N4 showed a successful generation of 3,4‐dihydropyrimidine‐2‐(1H)‐one (Biginelli product) in good yield via photocatalysis which is an eco‐friendly method and has facile operational process. In addition to the production of Biginelli products, the photocatalyst also showed a remarkable NADH regeneration of 81.18%. The incorporation of g‐C3N4 with boron helps increase the surface area and the incorporation of eosin Y which is an inexpensive and non‐toxic dye, and in Ben‐g‐C3N4, enhanced the light‐harvesting capacity of the photocatalyst. The production of 3,4‐dihydropyrimidine‐2‐(1H)‐one and NADH by the EY‐Ben‐g‐C3N4 photocatalyst is attributed to the requisite band gap, high molar absorbance, low rate of charge recombination, and increased capacity of the photocatalyst to harvest solar light energy. [ABSTRACT FROM AUTHOR]