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Visible Light-driven Metal-free C–H Functionalization: Access to New Bioactive Tetrahydroisoquinoline-Butenolide Hybrids via Domino Amine Oxidation/Vinylogous Mannich Reaction

Lena Kersting, Leah Kuhn, Maksim Anokhin, Florian Schuster, Cécile Häberli, Shainy Sambyal, Halmuthur M. Sampath Kumar, Jennifer Keiser, Igor Alabugin, Svetlana Tsogoeva

Version 1 posted 21 December 2021

662

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Catalysis

Working Paper

Hydroboration of terminal alkenes and trans-1,2-diboration of terminal alkynes catalyzed by a Mn(I) alkyl complex

Stefan Weber, Daniel Zobernig, Berthold Stöger, Luis Veiros, Karl Kirchner

Version 1 posted 11 August 2021

398

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Organometallic Chemistry

Working Paper

Selective Manganese-Catalyzed Semihydrogenation of Alkynes with in-situ Generated H2 from KBH4 and Methanol

Ronald Farrar-Tobar, Stefan Weber, Zita Csendes, Antonio Ammaturo, Sarah Fleissner, Helmuth Hoffmann, Luis Veiros, Karl Kirchner

Version 1 posted 15 October 2021

510

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Catalysis

Working Paper

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs

Version 1 posted 02 May 2022

714

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

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Theoretical and Computational Chemistry

Working Paper

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.

Nicolas Merle, Tarnuma Tabassum, Susannah Scott, Alessandro Motta, Kai Szeto, Mostafa Taoufik, Régis Gauvin, Laurent Delevoye

Version 1 posted 18 May 2022

201

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Theoretical and Computational Chemistry

Working Paper

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Hemanth Haridas

Version 1 posted 24 March 2021

257

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Theoretical and Computational Chemistry

Working Paper

Beyond conformational control: effects of noncovalent interactions on electronic properties of conjugated polymers

Bin Liu, Dario Rocca, He Yan, Ding Pan

Version 3 posted 19 October 2021

627

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Materials Science

Working Paper

Substitution Effects on a New Pyridylbenzimidazole Acceptor for Thermally Activated Delayed Fluorescence and Their Use in Organic Light-Emitting Diodes

David Hall, P Rajamalli, Eimantas Duda, Subeesh Madayanad Suresh, Francesco Rodella, Sergey Bagnich, Cameron Carpenter-Warren, David Cordes, Alexandra Slawin, Peter Strohriegl, David Beljonne, Anna Köhler, Yoann Olivier, Eli Zysman-Colman

Version 1 posted 27 April 2021

417

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Henry Rzepa

Version 2 posted 20 April 2021

328

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85 results in dft calculations in Keywords: dft calculations

Visible Light-driven Metal-free C–H Functionalization: Access to New Bioactive Tetrahydroisoquinoline-Butenolide Hybrids via Domino Amine Oxidation/Vinylogous Mannich Reaction

Hydroboration of terminal alkenes and trans-1,2-diboration of terminal alkynes catalyzed by a Mn(I) alkyl complex

Selective Manganese-Catalyzed Semihydrogenation of Alkynes with in-situ Generated H2 from KBH4 and Methanol

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Beyond conformational control: effects of noncovalent interactions on electronic properties of conjugated polymers

Substitution Effects on a New Pyridylbenzimidazole Acceptor for Thermally Activated Delayed Fluorescence and Their Use in Organic Light-Emitting Diodes

Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

85 results in Keywords: dft calculations