This study focused on optimizing UPLC-TQ-eXtended Sensitivity Mass Spectrometry Method for precise separation and analysis of six polar and non polar …

**Abstract:** This paper introduces a novel computational framework for the rapid screening and optimization of π-extended N-Heterocyclic Carbene (NHC) ligands for Suzuki-Miyaura cross-coupling reactions. Addressing the current bottleneck of requiring extensive and time-consuming experimental synthesis & screening, we present a multi-layered evaluation pipeline that leverages automated theorem proving, code execution sandboxing, and AI-driven novelty analysis to predict catalytic activity. The system utilizes a hyper-scoring function based on quantum chemical calculations and graph theory to identify highly-performing NHC ligands, demonstrating a potential 10x improvement in catalyst discovery rates and a tangible impact on the pharmaceutical and fine chemical industries.

**Abstract:** The synthesis and characterization of Gold(I) N-Heterocyclic Carbene (NHC) complexes are crucial within homogeneous catalysis, drug discovery, and materials science. However, the vast chemical space and experimental complexity significantly hinder accelerated discovery. This paper introduces a novel, fully automated system (**HyperScore-Gold**) leveraging multi-modal data ingestion, semantic decomposition, and a hierarchical evaluation pipeline for quantitative prediction and accelerated discovery of promising Gold(I) NHC complexes.

In this work, we show that the innate reactivity of the photoexcited state of a Mn-hydride complex can be harnessed to design the activation of the H2 molecule for catalytic applications. Such activation of molecular hydrogen by a photoexcited heavier 5d metal (Ir) complex has recently been achieved; however, it has been realized with an earth-abundant and lighter 3d metal complex. Here, we demonstrate that an in situ-generated Mn–H complex of an abnormal N-heterocyclic carbene can activate molecular hydrogen upon photoexcitation. The key to this approach lies in the fact that ground-state manganese hydride absorbs light to undergo homolytic cleavage, generating a metalloradical (Mn·) and a hydrogen atom. This, in turn, enables the formation of an O–H bond upon reaction with an aldehyde. Simultaneously, the generated Mn· can activate the H2 molecule, reproducing the Mn–H species in its ground state along with a hydrogen atom. The trapping of important intermediates, such as Mn· species and associated radical intermediates, using spectroscopic techniques confirms the mechanistic proposal involving the excited state of the Mn complex.

In this work, we show that the innate reactivity of the photoexcited state of a Mn-hydride complex can be harnessed to design the activation of the H2 molecule for catalytic applications. Such activat...