Chiral surface control in the Soai reaction: a DFT study of αquartz-induced enantioselective autocatalysis

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-09-26 DOI:10.1039/d5cp02751a

Ivan I Murygin, Ilya D. Gridnev

引用次数: 0

Abstract

Mechanism of enantioselectivity generation in theSoai reaction induced by chiral α-quartz surfaces was modeled by DFT computations. Analyzing transition states for S-and R-products formation on d-and l-quartz, revealed key stabilizing interactions including hydrogen bonding and zinc coordination with the surface. Computed mirror-symmetric energy profiles for the reactions with d-and l-quartz systems correspond to the experimentally observed handedness of the product and demonstrate how the surface chirality controls stereochemistry of the reaction.

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Soai反应中的手性表面控制：α石英诱导的对映选择性自催化的DFT研究

通过DFT计算模拟了手性α-石英表面诱导的soai反应中对映体选择性的产生机理。分析了d-和l-石英上- r产物形成的过渡态，揭示了关键的稳定相互作用，包括氢键和锌与表面的配位。用d-和l-石英体系计算的反应的镜像对称能量分布与实验观察到的产物的手性相对应，并证明了表面手性如何控制反应的立体化学。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： 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.