23 Jan 08:07
Chem. Sci., 2024, 15,2923-2936
DOI: 10.1039/D3SC04411D, Edge Article
Open Access
Sudarshan Vijay, Maxwell C. Venetos, Evan Walter Clark Spotte-Smith, Aaron D. Kaplan, Mingjian Wen, Kristin A. Persson
CoeffNet uses coefficients of molecular orbitals of reactants and products to predict activation barriers.
The content of this RSS Feed (c) The Royal Society of Chemistry
09 Jan 13:41
by Bin Zhang, Tian-Tian Li, Zhi-Cheng Mao, Min Jiang, Zhihan Zhang, Ke Zhao, Wen-Yuan Qu, Wen-Jing Xiao, and Jia-Rong Chen
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c10439
09 Jan 13:40
by Gourab Kundu and Tristan H. Lambert
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c12336
09 Jan 13:38
by Maurice P. Schrick, G. Kabelo Ramollo, Cristina-Maria Susanne Hirschbiegel, Manuel Fernandes, Andreas Lemmerer, Christoph Förster, Daniela I. Bezuidenhout, and Katja Heinze
Organometallics
DOI: 10.1021/acs.organomet.3c00395
30 Dec 08:04
by Harlan P. Stevens, Jeffrey Olsen, Justin K. Kirkland, and Daniel H. Ess
Organometallics
DOI: 10.1021/acs.organomet.3c00432
30 Dec 08:01
by Carlota Odena, Enrique Gómez-Bengoa, and Ruben Martin
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c12497
30 Dec 07:58
by Zijun Wu, Robynne Vlaming, Michael Donohoe, and Derek A. Pratt
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c12438
28 Dec 10:33
Chem. Sci., 2024, 15,1611-1637
DOI: 10.1039/D3SC05555H, Review Article
Open Access
Jingrun Ran, Amin Talebian-Kiakalaieh, Shuai Zhang, Elhussein M. Hashem, Meijun Guo, Shi-Zhang Qiao
This review critically summarizes the recent achievement on various photocatalysts for plastic upcycling. A range of key factors affecting the reaction kinetics/thermodynamics are also summarized.
The content of this RSS Feed (c) The Royal Society of Chemistry
28 Dec 10:32
by Evgeniy G. Gordeev, Djamaladdin G. Musaev, and Valentine P. Ananikov
Organometallics
DOI: 10.1021/acs.organomet.3c00367
28 Dec 10:30
by Yeersen Patehebieke, Rima Charaf, Hogan P. Bryce-Rogers, Ke Ye, Mårten Ahlquist, Leif Hammarström, and Carl-Johan Wallentin
ACS Catalysis
DOI: 10.1021/acscatal.3c05150
23 Dec 16:31
by Cheng Huang, Yongsheng Tao, Xiyang Cao, Cong Zhou, and Qingquan Lu
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c10194
19 Dec 13:41
Chem. Sci., 2024, 15,4331-4340
DOI: 10.1039/D3SC05776C, Edge Article
Open Access
Maciej M. Kucharski, Allan J. B. Watson, Guy C. Lloyd-Jones
19F NMR analysis of ion-pairing and reaction kinetics shows that TBAT can act as a genuine surrogate for TBAF, as well as a reservoir for rapidly-reversible release of traces of it, to effect both direct (kd) and dissociative (kF) fluoride transfer.
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Dec 11:30
Chem. Sci., 2024, 15,213-219
DOI: 10.1039/D3SC05414D, Edge Article
Open Access
Lucas T. Göttemann, Stefan Wiesler, Richmond Sarpong
The photoexcited nitroarene mediated oxidative cleavage of methoximes is presented. The utility of the reaction is shown in a broad substrate scope and its relevance is underlined in several complex late-stage examples.
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Dec 11:29
Chem. Sci., 2024, 15,124-133
DOI: 10.1039/D3SC05231A, Edge Article
Open Access
Kang-Jie Bian, David Nemoto, Xiao-Wei Chen, Shih-Chieh Kao, James Hooson, Julian G. West
Simple iron salts are able to photocatalyze the diazidation, dichlorination, and fluorochlorination of alkenes via the merger of ligand-to-metal charge transfer (LMCT) and either radical ligand transfer (RLT) or fluorine atom transfer (FAT).
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Dec 11:29
Chem. Sci., 2024, 15,154-159
DOI: 10.1039/D3SC05162E, Edge Article
Open Access
Jing Cao, Joshua L. Zhu, Karl A. Scheidt
Ketones are ubiquitous motifs in the realm of pharmaceuticals and natural products.
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Dec 11:26
Chem. Sci., 2024, 15,500-510
DOI: 10.1039/D3SC04610A, Edge Article
Open Access
Zikai Xie, Xenophon Evangelopoulos, Ömer H. Omar, Alessandro Troisi, Andrew I. Cooper, Linjiang Chen
Fine-tuned GPT-3 shows robust performance for the prediction of electronic and functional properties for organic molecules, with resilience to information loss and noise.
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Dec 11:26
Chem. Sci., 2024, 15,113-123
DOI: 10.1039/D3SC03928E, Edge Article
Open Access
Anna Schannong Manvell, Rouven Pfleger, Niels Andreas Bonde, Matteo Briganti, Carlo Andrea Mattei, Theis Brock Nannestad, Høgni Weihe, Annie K. Powell, Jacques Ollivier, Jesper Bendix, Mauro Perfetti
Ionic strength and solid state packing effects have been used to remove the coordinated water molecule from the LnDOTA complexes, allowing to understand the magnetic anisotropy and single molecule magnet properties of these complexes.
The content of this RSS Feed (c) The Royal Society of Chemistry
04 Dec 07:40
by Subrata Patra, Rahul Giri, and Dmitry Katayev
ACS Catalysis
DOI: 10.1021/acscatal.3c04899
02 Dec 19:17
by Narendra Pratap Tripathi,
Sanyam Jain,
Rajiv K. Singh,
Sanchita Sengupta
Tripodal molecules Tr-Np3 and Tr-T-Np3 exhibited absorption in 290–480 nm range in solutions and optical bandgaps (Eg
opt) of 3.10 eV and 2.64 eV, respectively. Electron mobilities of 5.24×10−4 cm2/Vs and 6.14×10−4 cm2/Vs were obtained for Tr-Np3 and Tr-T-Np3 respectively. Excellent photocatalytic abilities of compounds were observed towards highly selective formation of benzimidazoles through the oxidative condensation between o-phenylenediamines and carboxaldehydes.
Abstract
Tripodal donor-acceptor (D-A) small molecules Tr-Np3 and Tr-T-Np3 consisting of triphenyl triazine and 1,8-naphthalimide, without and with a thiophene spacer have been synthesized. Their optical and redox properties were thoroughly investigated along with their utilization as photocatalysts in organic transformations. Compounds Tr-Np3 and Tr-T-Np3 showed broad absorption in the range of 290–480 nm in solutions and 300–510 nm in thin films. These tripodal molecules displayed wide optical bandgaps of (Eg
opt) 3.10 eV and 2.64 eV with very deep-lying HOMO energy levels (−6.60 eV and −6.03 eV) and low-lying LUMO levels (−3.50 eV and −3.40 eV). Appreciable electron mobilities of 5.24×10−4 cm2/Vs and 6.14×10−4 cm2/Vs were obtained for compounds Tr-Np3 and Tr-T-Np3 respectively by space-charge limited current (SCLC) measurements. Metal-free tripodal molecules Tr-Np3 and Tr-T-Np3 showed excellent photocatalytic abilities towards condensation of aromatic aldehydes and o-phenylenediamine followed by cyclization under visible light to yield benzimidazole derivatives that are of high medicinal value.
28 Nov 08:15
Chem. Sci., 2023, Accepted Manuscript
DOI: 10.1039/D3SC05491H, Edge Article
Open Access
Rama El-khawaldeh, Mason A. Guy, Finn Bork, Nina Taherimakhsousi, Kris N. Jones, Joel Hawkins, Lu Han, Robert P. Pritchard, Blaine Cole, Sebastien Monfette, Jason E Hein
This work presents a generalizable computer vision (CV) and machine learning model that is used for automated real-time monitoring and control of a diverse array of workup processes. Our system...
The content of this RSS Feed (c) The Royal Society of Chemistry
27 Nov 08:12
Chem. Sci., 2023, Advance Article
DOI: 10.1039/D3SC05162E, Edge Article
Open Access
Jing Cao, Joshua L. Zhu, Karl A. Scheidt
Ketones are ubiquitous motifs in the realm of pharmaceuticals and natural products.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry
22 Nov 10:18
by Camille Rubel,
Yilin Cao,
Tamara El-Hayek Ewing,
Gabriele Laudadio,
Gregory L. Beutner,
Steven R. Wisniewski,
Xiangyu Wu,
Phil S. Baran,
Julien C. Vantourout,
Keary Mark Engle
An electrochemical reduction of Ni(II) salts to make Ni(COD)2 on preparative scales is reported. The method was extended to other useful precatalyst complexes such as Ni(COD)(DQ), Ni(
tBustb)3, Ni(COD)(DPPF), and Ni(PPh3)4. A 38 mmol scale-up was demonstrated with recirculating flow, and the electrochemical platform could be used to reduce a catalytic amount of Ni(II) to initiate a nickel(0)-catalyzed organic transformation.
Abstract
Over the last fifty years, the use of nickel catalysts for facilitating organic transformations has skyrocketed. Nickel(0) sources act as useful precatalysts because they can enter a catalytic cycle through ligand exchange, without needing to undergo additional elementary steps. However, most Ni(0) precatalysts are synthesized with stoichiometric aluminum–hydride reductants, pyrophoric reagents that are not atom-economical and must be used at cryogenic temperatures. Here, we demonstrate that Ni(II) salts can be reduced on preparative scale using electrolysis to yield a variety of Ni(0) and Ni(II) complexes that are widely used as precatalysts in organic synthesis, including bis(1,5-cyclooctadiene)nickel(0) [Ni(COD)2]. This method overcomes the reproducibility issues of previously reported methods by standardizing the procedure, such that it can be performed anywhere in a robust manner. It can be transitioned to large scale through an electrochemical recirculating flow process and extended to an in situ reduction protocol to generate catalytic amounts of Ni(0) for organic transformations. We anticipate that this work will accelerate adoption of preparative electrochemistry for the synthesis of low-valent organometallic complexes in academia and industry.
06 Nov 10:16
Chem. Sci., 2023, 14,13734-13742
DOI: 10.1039/D3SC04084D, Edge Article
Open Access
Adam R. Pancoast, Sara L. McCormack, Shelby Galinat, Ryan Walser-Kuntz, Brianna M. Jett, Melanie S. Sanford, Matthew S. Sigman
Non-linear threshold analysis enabled discovery of a highly soluble (1.3 M) bipyrimidine anolyte. Stable cycling in a full flow battery cell for 75 cycles.
The content of this RSS Feed (c) The Royal Society of Chemistry
06 Nov 10:16
Chem. Sci., 2023, 14,13776-13782
DOI: 10.1039/D3SC04362B, Edge Article
Open Access
Rui Sun, Serge Ruccolo, Daniel L. Nascimento, Yangzhong Qin, Nathaniel Hibbert, Daniel G. Nocera
The triplet excited states of ketones effect selective H-atom abstraction from amide N–H bonds in the presence of weaker C–H bonds via a proton-coupled electron transfer (PCET) pathway in which the electron and proton transfers are asynchronous.
The content of this RSS Feed (c) The Royal Society of Chemistry
06 Nov 10:16
Chem. Sci., 2023, 14,13108-13118
DOI: 10.1039/D3SC04725C, Edge Article
Open Access
Wendy Zhang, Weiyang Guan, Yi Wang, Song Lin, Kimberly A. See
Addition of halide salts as co-supporting electrolytes is a simple electrolyte tailoring strategy for enabling Al sacrificial anodes in THF-based electrolytes.
The content of this RSS Feed (c) The Royal Society of Chemistry
06 Nov 10:14
by Anthony F. Palermo, Benjamin S. Y. Chiu, Purvish Patel, and Sophie A. L. Rousseaux
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c10165
06 Nov 10:08
by Anestis Alexandridis and Adrien Quintard
ACS Catalysis
DOI: 10.1021/acscatal.3c04286
03 Nov 20:21
by Julie Quintaine, Lionel Saudan, Francesco Santoro, Gilles Oddon, Eric Labbé, and Olivier Buriez
ACS Catalysis
DOI: 10.1021/acscatal.3c04058
03 Nov 20:20
by Jing Qi, Jinhui Xu, Hwee Ting Ang, Bingbing Wang, Nipun Kumar Gupta, Srinivas Reddy Dubbaka, Patrick O’Neill, Xianwen Mao, Yanwei Lum, and Jie Wu
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c10148
02 Nov 09:57
by Roberto Silva Villatoro, Joshua R. Belfield, Hadi D. Arman, Lucas W. Hernandez, Eric M. Simmons, Zachary J. Garlets, Steven R. Wisniewski, John R. Coombs, and Doug E. Frantz
Organometallics
DOI: 10.1021/acs.organomet.3c00419
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