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Theoretical and Computational Chemistry

Working Paper

Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges

Gautam Stroscio, Nir Goldman

Version 2 posted 12 November 2024

158

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Catalysis

Working Paper

Iron-Catalyzed Aza-Annulative π-Extension with Alkynes via C–H Activation using an Oxidative Auxiliary

Yan Zhang, Shota Fukuma, Rui Shang, Eiichi Nakamura

Version 1 posted 20 February 2024

996

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Organic Chemistry

Working Paper

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study

Niall Higginson, Karen Campbell, Melissa Quance, Sean Cuninghame, Christine Gottardo, Robert Mawhinney

Version 1 posted 09 April 2024

289

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Biological and Medicinal Chemistry

Working Paper

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

Version 1 posted 05 July 2021

476

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Catalysis

Working Paper

pi-Bond Directed C-2 Amination of Indoles: Catalysis Development, Mechanistic Investigation, and Substrate Scope

Sandeep Vemula, Dinesh Kumar, Gregory Cook

Version 1 posted 14 October 2022

376

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Catalysis

Working Paper

Abiotic Reactivity of De Novo Designed Artificial Copper Peptides (ArCuPs): The Case of C-H Activation

Divyansh Prakash, Suchitra Mitra, Morgan Murphy, Saumen Chakraborty

Version 3 posted 10 January 2022

452

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Catalysis

Working Paper

Rhodium-Catalyzed Selective C(sp2)-H Activation/Annulation of tert- butyl benzoyloxycarbamates with 1,3-Diynes: A one Step Access to Alkynylated Isocoumarins and Bis-Isocoumarins

Bedadyuti Vedvyas Pati, Shyam Kumar Banjare, Gopal Krusna Das Adhikari, Tanmayee Nanda, Ponneri C. Ravikumar

Version 1 posted 13 June 2022

321

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Physical Chemistry

Working Paper

H-atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with their Counter-Acting Effects on Barriers

Mauricio Maldonado-Domínguez, Martin Srnec

Version 1 posted 15 March 2022

226

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Catalysis

Working Paper

The winning team reached the terra incognita: Enantioselective synthesis of ferrocene 1,3-derivatives via distal C-H activation by Pd(II)/norbornene cooperative catalysis

Princi Gupta, Prakash Chandra Tiwari, Suchithra Madhavan, Manmohan Kapur

Version 1 posted 16 December 2022

487

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3

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9 results in C-H activation in Keywords: C-H activation

Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges

Iron-Catalyzed Aza-Annulative π-Extension with Alkynes via C–H Activation using an Oxidative Auxiliary

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

pi-Bond Directed C-2 Amination of Indoles: Catalysis Development, Mechanistic Investigation, and Substrate Scope

Abiotic Reactivity of De Novo Designed Artificial Copper Peptides (ArCuPs): The Case of C-H Activation

Rhodium-Catalyzed Selective C(sp2)-H Activation/Annulation of tert- butyl benzoyloxycarbamates with 1,3-Diynes: A one Step Access to Alkynylated Isocoumarins and Bis-Isocoumarins

H-atom Abstraction Reactivity through the Lens of Asynchronicity and Frustration with their Counter-Acting Effects on Barriers

The winning team reached the terra incognita: Enantioselective synthesis of ferrocene 1,3-derivatives via distal C-H activation by Pd(II)/norbornene cooperative catalysis

9 results in Keywords: C-H activation