NSTL国家科技图书文献中心

1. Origin of Regioselectivity Switch in Pyridinium Functionalizations with Phosphinoyl and Carbamoyl Radicals NSTL国家科技图书文献中心

Hu, Lingfei | Ding, Wenyao ... - 《Asian Journal of Organic Chemistry》 - 2025,14(3) - n/a～n/a - 共6页

摘要：The origins of regioselectivity* switch in* | regioselectivity arises from distinct intermolecular interactions | pyridinium phosphinoylation and carbamoylation were | computationally investigated using energy decomposition analysis | . The results reveal that the preference for

关键词： Regioselectivity | Pyridinium | Phosphinoyl radical | Carbamoyl radical | Energy decomposition analysis

2. Regioselectivity Switching in CYP107Pdh-Catalyzed VD3 Hydroxylation: A Structure-Guided Approach To Improve Calcidiol Production NSTL国家科技图书文献中心

Kang, Lixin | Li, Haoran ... - 《ACS catalysis》 - 2025,15(5) - 4160～4171 - 共12页

摘要：/G186V (M4). This variant shifted the regioselectivity | that the regioselectivity* shift and activity* | The biocatalytic production of 25 | -hydroxyvitamin D3 (25(OH)VD3, calcidiol) represents a superior | alternative to traditional chemical synthesis. However, the

关键词： vitamin D3 | 25-hydroxylation | P450 monooxygenase | engineering | regioselectivity | activity

3. Ancestral Sequence Reconstruction Reveals Determinants of Regioselectivity in C(sp3)-H Oxyfunctionalization Reactions by CYP505Es NSTL国家科技图书文献中心

Ana C. Ebrecht | Jasmin C. Aschenbren...... - 《ACS catalysis》 - 2025,15(1) - 595～600 - 共6页

摘要： regioselectivity. Mutations were introduced to investigate the | divergence in regioselectivity* observed in the natural* | Regioselective C-H functionalization of fatty | acids and alcohols is a challenging reaction | , especially in-chain/midchain hydroxylation. These hydroxy

关键词： Ancestral sequence reconstruction | cytochrome P450 monooxygenase | regioselectivity | C-H activation | biocatalysis

4. DFT Study on Mechanism and Regioselectivity in Pd(ll)-Catalyzed Dehydrogenative Heck Olefination of Selenophenes NSTL国家科技图书文献中心

Dongmei Wang | Xiaojiao Yang ... - 《Chemistry Select》 - 2025,10(4) - e202402936～6 - 共6页

摘要： regioselectivity were well rationalized.Our results clearly | The present study deals with the theoretical | investigation of mechanistic and regiochemical aspects of the | Pd(ll)-catalyzed dehydrogenative Heck olefination | of selenophenes.The detailed reaction mechanism was

关键词： DFT | Heck olefination | Homogeneous catalysis Pd(ll)-catalyzed | Regioselectivity

5. Periselectivity, Chemoselectivity, and Regioselectivity of the Cycloaddition Reaction of Aza-Oxyallyl Cations With Cinnamaldehyde: A Density Functional Theory Study NSTL国家科技图书文献中心

Adusei, Godfred Boak... | Aniagyei, Albert ... - 《Journal of Physical Organic Chemistry》 - 2025,38(3) - n/a～n/a - 共10页

摘要：, chemoselectivity, and regioselectivity* of the [3 + 2* | This study theoretically investigates the | factors controlling the periselectivity | ] cycloaddition reaction of aza-oxyallyl cation with | cinnamaldehyde to form oxazolidinone. The research utilizes

关键词： aza‐oxyallyl cation | chemoselectivity | cycloaddition | periselectivity | regioselectivity | aza-oxyallyl cation

6. Characterization of the substrate specificity and regioselectivity of ring-cleavage of Pseudomonas putida DLL-E4 hydroquinone 1,2-dioxygenase (PnpC1C2) NSTL国家科技图书文献中心

Machonkin, Timothy E... | Maker, Madeleine S.... - 《Journal of biological inorganic chemistry》 - 2025,30(1) - 35～51 - 共17页

摘要： performed to determine the regioselectivity* of ring* | -cleavage regioselectivity* compared to that of PcpA. These* | PnpC1C2 is an enzyme from the soil bacterium | Pseudomonas putida DLL-E4 that is in the pathway for the | oxidative catabolism of 4-nitrophenol. PnpC1C2 oxidatively

关键词： Hydroquinone dioxygenase | Kinetics | Inactivation | pH dependence | NMR spectroscopy | Regioselectivity

7. Functional characterization and regioselectivity manipulation of two Benzylisoquinoline alkaloids O -methyltransferases from Stephania yunnanensis NSTL国家科技图书文献中心

Zhang, Yuyang | Yang, Pan ... - 《Bioorganic chemistry》 - 2025,157 - 共10页

摘要：Benzylisoquinoline alkaloids (BIAs) constitute | a vast and diverse class of plant-derived | secondary metabolites, renowned for their potent | therapeutic activities. O-methylation, catalyzed by O | -methyltransferases (OMTs), is a prevalent feature of BIA molecules

关键词： Protein engineering | O-methyltransferase | Regioselectivity | Benzylisoquinoline alkaloids

8. Origin of Regioselectivity Inversion Tuned by Substrate Electronic Properties in Co(III)‐Catalyzed Annulation of N‐Chlorobenzamide with Alkenes NSTL国家科技图书文献中心

Han Gao | Wujie Wang ... - 《ChemPlusChem》 - 2025,90(2) - e202400625～e202400625 - 共6页

摘要： studied and the origins of regioselectivity* reversal* | Abstract The mechanisms of Co(III)‐catalyzed | annulations of N‐chlorobenzamide with olefins bearing | different electronic properties were computationally | were investigated by using energy decomposition

关键词： Regioselectivity inversion | Migratory insertion | Energy decomposition analysis | DFT calculations | Co catalysis

9. Overturning lactic acid hydrogenation regioselectivity via Ru-stabilized MoO_(3-x) overlayers NSTL国家科技图书文献中心

Hongxiong Shu | Mei Zhao ... - 《Applied Surface Science》 - 2025,684(Mar.1) - 161844.1～161844.11 - 共11页

摘要：Controlling regioselectivity* in lactic acid* | lactic acid hydrogenation regioselectivity* to propionic* | conversion is a key for production of bio-based chemicals | due to bio-lactic acid molecule containing active | bifunctional groups such as hydroxyl (-OH) and carboxyl

关键词： Defect | Encapsulation | Hydrodeoxygenation | Propionic acid | Lactic acid

10. Phosphino(silyl) Nickel Complexes for Alkene Hydroboration Catalysis: Steric Tuning of Pre-Catalyst Provides High Regioselectivity NSTL国家科技图书文献中心

Tang, Xue | Feng, Yiwen ... - 《ChemCatChem》 - 2025,17(12) - n/a～n/a - 共10页

摘要： influences the observed regioselectivity. | Bis(phosphino)silyl nickel complexes featuring | diethylphosphino donors on the tridentate PSiP ligand are | effective pre-catalysts for room temperature alkene | hydroboration with HBPin. Terminal and geminal alkenes

摘要：The origins of regioselectivity* switch in* | regioselectivity arises from distinct intermolecular interactions | pyridinium phosphinoylation and carbamoylation were | computationally investigated using energy decomposition analysis | . The results reveal that the preference for

关键词： Regioselectivity | Pyridinium | Phosphinoyl radical | Carbamoyl radical | Energy decomposition analysis

摘要：/G186V (M4). This variant shifted the regioselectivity | that the regioselectivity* shift and activity* | The biocatalytic production of 25 | -hydroxyvitamin D3 (25(OH)VD3, calcidiol) represents a superior | alternative to traditional chemical synthesis. However, the

关键词： vitamin D3 | 25-hydroxylation | P450 monooxygenase | engineering | regioselectivity | activity

摘要： regioselectivity. Mutations were introduced to investigate the | divergence in regioselectivity* observed in the natural* | Regioselective C-H functionalization of fatty | acids and alcohols is a challenging reaction | , especially in-chain/midchain hydroxylation. These hydroxy

关键词： Ancestral sequence reconstruction | cytochrome P450 monooxygenase | regioselectivity | C-H activation | biocatalysis

摘要： regioselectivity were well rationalized.Our results clearly | The present study deals with the theoretical | investigation of mechanistic and regiochemical aspects of the | Pd(ll)-catalyzed dehydrogenative Heck olefination | of selenophenes.The detailed reaction mechanism was

关键词： DFT | Heck olefination | Homogeneous catalysis Pd(ll)-catalyzed | Regioselectivity

摘要：, chemoselectivity, and regioselectivity* of the [3 + 2* | This study theoretically investigates the | factors controlling the periselectivity | ] cycloaddition reaction of aza-oxyallyl cation with | cinnamaldehyde to form oxazolidinone. The research utilizes

关键词： aza‐oxyallyl cation | chemoselectivity | cycloaddition | periselectivity | regioselectivity | aza-oxyallyl cation

摘要： performed to determine the regioselectivity* of ring* | -cleavage regioselectivity* compared to that of PcpA. These* | PnpC1C2 is an enzyme from the soil bacterium | Pseudomonas putida DLL-E4 that is in the pathway for the | oxidative catabolism of 4-nitrophenol. PnpC1C2 oxidatively

关键词： Hydroquinone dioxygenase | Kinetics | Inactivation | pH dependence | NMR spectroscopy | Regioselectivity

摘要：Benzylisoquinoline alkaloids (BIAs) constitute | a vast and diverse class of plant-derived | secondary metabolites, renowned for their potent | therapeutic activities. O-methylation, catalyzed by O | -methyltransferases (OMTs), is a prevalent feature of BIA molecules

关键词： Protein engineering | O-methyltransferase | Regioselectivity | Benzylisoquinoline alkaloids

摘要： studied and the origins of regioselectivity* reversal* | Abstract The mechanisms of Co(III)‐catalyzed | annulations of N‐chlorobenzamide with olefins bearing | different electronic properties were computationally | were investigated by using energy decomposition

关键词： Regioselectivity inversion | Migratory insertion | Energy decomposition analysis | DFT calculations | Co catalysis

摘要：Controlling regioselectivity* in lactic acid* | lactic acid hydrogenation regioselectivity* to propionic* | conversion is a key for production of bio-based chemicals | due to bio-lactic acid molecule containing active | bifunctional groups such as hydroxyl (-OH) and carboxyl

关键词： Defect | Encapsulation | Hydrodeoxygenation | Propionic acid | Lactic acid

摘要： influences the observed regioselectivity. | Bis(phosphino)silyl nickel complexes featuring | diethylphosphino donors on the tridentate PSiP ligand are | effective pre-catalysts for room temperature alkene | hydroboration with HBPin. Terminal and geminal alkenes

关键词： Alkene | Anti-Markovnikov | Hydroboration | Nickel | Pincer | Anti‐Markovnikov

4008-161-200 800-990-8900

国家科技图书文献中心

摘要：The origins of regioselectivity switch in | regioselectivity arises from distinct intermolecular interactions | pyridinium phosphinoylation and carbamoylation were | computationally investigated using energy decomposition analysis | . The results reveal that the preference for

关键词： Regioselectivity | Pyridinium | Phosphinoyl radical | Carbamoyl radical | Energy decomposition analysis

摘要：/G186V (M4). This variant shifted the regioselectivity | that the regioselectivity shift and activity | The biocatalytic production of 25 | -hydroxyvitamin D3 (25(OH)VD3, calcidiol) represents a superior | alternative to traditional chemical synthesis. However, the

关键词： vitamin D3 | 25-hydroxylation | P450 monooxygenase | engineering | regioselectivity | activity

摘要： regioselectivity. Mutations were introduced to investigate the | divergence in regioselectivity observed in the natural | Regioselective C-H functionalization of fatty | acids and alcohols is a challenging reaction | , especially in-chain/midchain hydroxylation. These hydroxy

关键词： Ancestral sequence reconstruction | cytochrome P450 monooxygenase | regioselectivity | C-H activation | biocatalysis

摘要： regioselectivity were well rationalized.Our results clearly | The present study deals with the theoretical | investigation of mechanistic and regiochemical aspects of the | Pd(ll)-catalyzed dehydrogenative Heck olefination | of selenophenes.The detailed reaction mechanism was

关键词： DFT | Heck olefination | Homogeneous catalysis Pd(ll)-catalyzed | Regioselectivity

摘要：, chemoselectivity, and regioselectivity of the [3 + 2 | This study theoretically investigates the | factors controlling the periselectivity | ] cycloaddition reaction of aza-oxyallyl cation with | cinnamaldehyde to form oxazolidinone. The research utilizes

关键词： aza‐oxyallyl cation | chemoselectivity | cycloaddition | periselectivity | regioselectivity | aza-oxyallyl cation

摘要： performed to determine the regioselectivity of ring | -cleavage regioselectivity compared to that of PcpA. These | PnpC1C2 is an enzyme from the soil bacterium | Pseudomonas putida DLL-E4 that is in the pathway for the | oxidative catabolism of 4-nitrophenol. PnpC1C2 oxidatively

关键词： Hydroquinone dioxygenase | Kinetics | Inactivation | pH dependence | NMR spectroscopy | Regioselectivity

摘要：Benzylisoquinoline alkaloids (BIAs) constitute | a vast and diverse class of plant-derived | secondary metabolites, renowned for their potent | therapeutic activities. O-methylation, catalyzed by O | -methyltransferases (OMTs), is a prevalent feature of BIA molecules

关键词： Protein engineering | O-methyltransferase | Regioselectivity | Benzylisoquinoline alkaloids

摘要： studied and the origins of regioselectivity reversal | Abstract The mechanisms of Co(III)‐catalyzed | annulations of N‐chlorobenzamide with olefins bearing | different electronic properties were computationally | were investigated by using energy decomposition

关键词： Regioselectivity inversion | Migratory insertion | Energy decomposition analysis | DFT calculations | Co catalysis

摘要：Controlling regioselectivity in lactic acid | lactic acid hydrogenation regioselectivity to propionic | conversion is a key for production of bio-based chemicals | due to bio-lactic acid molecule containing active | bifunctional groups such as hydroxyl (-OH) and carboxyl

关键词： Defect | Encapsulation | Hydrodeoxygenation | Propionic acid | Lactic acid

摘要： influences the observed regioselectivity. | Bis(phosphino)silyl nickel complexes featuring | diethylphosphino donors on the tridentate PSiP ligand are | effective pre-catalysts for room temperature alkene | hydroboration with HBPin. Terminal and geminal alkenes

关键词： Alkene | Anti-Markovnikov | Hydroboration | Nickel | Pincer | Anti‐Markovnikov

4008-161-200 800-990-8900

国家科技图书文献中心

摘要：The origins of regioselectivity* switch in* | regioselectivity arises from distinct intermolecular interactions | pyridinium phosphinoylation and carbamoylation were | computationally investigated using energy decomposition analysis | . The results reveal that the preference for

摘要：/G186V (M4). This variant shifted the regioselectivity | that the regioselectivity* shift and activity* | The biocatalytic production of 25 | -hydroxyvitamin D3 (25(OH)VD3, calcidiol) represents a superior | alternative to traditional chemical synthesis. However, the

摘要： regioselectivity. Mutations were introduced to investigate the | divergence in regioselectivity* observed in the natural* | Regioselective C-H functionalization of fatty | acids and alcohols is a challenging reaction | , especially in-chain/midchain hydroxylation. These hydroxy

摘要：, chemoselectivity, and regioselectivity* of the [3 + 2* | This study theoretically investigates the | factors controlling the periselectivity | ] cycloaddition reaction of aza-oxyallyl cation with | cinnamaldehyde to form oxazolidinone. The research utilizes

摘要： performed to determine the regioselectivity* of ring* | -cleavage regioselectivity* compared to that of PcpA. These* | PnpC1C2 is an enzyme from the soil bacterium | Pseudomonas putida DLL-E4 that is in the pathway for the | oxidative catabolism of 4-nitrophenol. PnpC1C2 oxidatively

摘要： studied and the origins of regioselectivity* reversal* | Abstract The mechanisms of Co(III)‐catalyzed | annulations of N‐chlorobenzamide with olefins bearing | different electronic properties were computationally | were investigated by using energy decomposition

摘要：Controlling regioselectivity* in lactic acid* | lactic acid hydrogenation regioselectivity* to propionic* | conversion is a key for production of bio-based chemicals | due to bio-lactic acid molecule containing active | bifunctional groups such as hydroxyl (-OH) and carboxyl