Theoretical insights on boron reducing agent for the reduction of carbonyl compounds
文献信息
Nana Ma, Qingli Xu, Guisheng Zhang
In this perspective, we present computational progress in the reduction of carbonyl compounds using boron reducing agents, such as L·BH3, HBcat, HBpin, and 9-BBN. For the catalytic reduction reactions, establishing a catalytic mechanism will provide an important theoretical basis for the improvement of a more efficient combination of reducing agents and catalysts. Current computational studies reveal that the mechanisms of reactions are different due to the various combinations of electrophilic boron reducing agents and catalysts (transition-metal catalyst, main group metal catalysts, and metal-free frustrated Lewis pair). We discuss the role of boron reducing agents on the efficiency of reactions and believe that possible Lewis acid–base interaction between Bδ+, Mδ+ and Oδ−, Hδ− existing in boron reducing agent, unsaturated substances, and catalyst should be considered fully. A tentative outlook on future opportunities of this research field is proposed.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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