Article
Chemistry, Multidisciplinary
Li-Ya Cao, Jian-Nan Luo, Jia-Sheng Yao, De-Ku Wang, Yuan-Qing Dong, Chao Zheng, Chun-Xiang Zhuo
Summary: The study describes a Mo-catalyzed regiospecific deoxygenative cyclopropanation reaction using readily available 1,2-dicarbonyl compounds, which efficiently produces substituted cyclopropanes with high selectivity and synthetic utility. Preliminary mechanistic studies suggest that phosphine (or silane) acts as both a mild reductant and a good oxygen acceptor, efficiently regenerating the catalytically active Mo catalyst.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
George Dhimba, Alfred Muller, Koop Lammertsma
Summary: This study investigates the mechanisms of ligand rearrangement in octahedral chiral-at-metal complexes. The lowest energy cis isomer and its interconversion with other isomers are calculated. The connectivity of all enantiomeric minima and transition structures is summarized, and the influence of N-substitution on the favored pathway is evaluated.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Raphael Robidas, Claude Y. Legault
Summary: A mechanism is proposed to explain the formation of benzobicyclo[3.2.0]heptane derivatives from 1,7-enyne derivatives bearing a terminal cyclopropane, which has been previously reported.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Thaddaeus Thorwart, Daniel Roth, Lutz Greb
Summary: The article introduces a novel per(trifluoromethyl)catechol silicon complex, which exhibits strong Lewis acidity and can catalyze deoxygenations of aldehydes, ketones, and amides. This compound represents one of the strongest neutral Lewis acids accessible in the condensed phase.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Biel Martinez, Francesc Vines, Peter H. McBreen, Francesc Illas
Summary: There is evidence of potential overlap between olefin metathesis and deoxygenation chemistries on molybdenum carbide catalysts, where ketones and aldehydes can selectively undergo deoxygenation on Mo2C to form surface alkylidenes. Reports have shown increased olefin metathesis activity with the formation of molybdenum carbide or oxycarbide on pre-treated molybdenum oxide catalysts. A DFT study was conducted on the carbonyl bond scission step of selected aldehydes and ketones to form surface alkylidenes on Mo2C, and experimental reflectance infrared data was analyzed for the interaction of cyclopentanone and acetaldehyde with a polycrystalline bulk hexagonal Mo2C sample.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Madeleine A. Ehweiner, Fabian Wiedemaier, Bassam Lajin, Joerg A. Schachner, Ferdinand Belaj, Walter Goessler, Nadia C. Moesch-Zanetti
Summary: Two molybdenum(VI) complexes act as catalysts for the reduction of (per)chlorate, with the pyrimidine-2-thiolate system showing higher efficiency. The reduction of (per)chlorate to chloride is facilitated by the catalysts, with the initial oxygen atom transfer from [MoO2L2] to PPh3 being the rate-determining step.
Article
Chemistry, Physical
Sarah E. Jenny, Juan M. Serviano, Ainara Nova, Graham E. Dobereiner
Summary: This study proposes a reaction pathway for a precatalyst that exhibits high Z selectivity in alkene isomerization. Computational modeling suggests that the isomerization occurs through an allyl hydride shift mechanism, where hydride migration from one position to another takes place. This is the first study to propose such a hydride migration mechanism in alkene isomerization.
Article
Chemistry, Organic
Jorge Echeverria, Jesus Jover
Summary: The report explores a potential method based on a hydroboration/copper-catalyzed carboxylation reaction sequence to synthetically access fluorinated carboxylic acids. DFT calculations support the possibility of obtaining these compounds from simple fluorinated alkenes and gaseous carbon dioxide. This paves the way for the future preparation of this class of chemicals.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Adam Cook, Haydn MacLean, Piers St Onge, Stephen G. Newman
Summary: A catalytic method for direct deoxygenation of various C-O bond-containing functional groups is reported. The reaction, using a Ni(II) pre-catalyst and silane reducing agent, selectively reduces alcohols, epoxides, ethers, aldehydes, and ketones to their corresponding alkanes while leaving other functional groups untouched. Practical applications in catalytic deuteration, benzyl ether deprotection, and valorization of biomass-derived feedstocks demonstrate the versatility of this methodology.
Article
Chemistry, Physical
Tomasz Siodla, Klaudia Anastaziak, Henryk Koroniak
Summary: The study applied DFT computational methods to analyze the electronic properties of 5-substituted derivatives of 1,2,3-trifluorobenzene and 1,2,3-tris(trifluoromethyl)benzene, investigating the impact of substituents on these compounds. It was found that the presence of multiple substituents increased the sensitivity of the substituent effects, but with a slightly lower accuracy in comparison to standard mono-substituted molecular probes.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Nicola Panza, Raffaella Soave, Fausto Cargnoni, Mario Italo Trioni, Alessandro Caselli
Summary: Soluble tetrabutylammonium ferrates were synthesized and evaluated as stand-alone catalysts in CO2 cycloaddition reactions. The catalysts showed high activity and good yields of cyclic organic carbonates without the need for additional Lewis bases as co-catalysts.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Inorganic & Nuclear
Victoria A. Pollard, Alan R. Kennedy, Ross McLellan, Duncan Ross, Tell Tuttle, Robert E. Mulvey
Summary: Dialkylaluminium amides iBu(2)Al(TMP) and iBu(2)Al(HMDS) catalyze the hydroboration of ketones to form boronic esters, but stoichiometric reactions without ketones lead unexpectedly to ring-opening of pinacolborane. X-ray crystallography reveals the formation of dimeric Al-B products, while DFT calculations support a sigma-bond metathesis mechanism involving London dispersion interactions.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Maria Gutierrez-Blanco, Carolin A. M. Stein, Carmina Alfonso, Eva Guillamon, Vicent S. Safont, Ivan Sorribes, Henrik Junge, Matthias Beller, Rosa Llusar
Summary: In this study, a protocol for formic acid dehydrogenation assisted by biomimetic Mo3S4 clusters has been developed, boosting the activity of Mo3S4 catalysts. Experiments and theoretical calculations have confirmed that formate substitution products are the catalytically active species.
Article
Chemistry, Multidisciplinary
Matthew D. Wodrich, Miyeon Chang, Simone Gallarati, Lukasz Wozniak, Nicolai Cramer, Clemence Corminboeuf
Summary: This study creates selectivity and activity maps by analyzing the catalyst-solvent interplay, which can be used to predict and optimize the outcome of competing reactions. The experimental results demonstrate that choosing the appropriate catalyst and solvent can simultaneously optimize catalytic activity and selectivity.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Organic
Malgorzata Bolt, Eveline H. Tiekink, Thomas Hansen, F. Matthias Bickelhaupt, Trevor A. Hamlin
Summary: This study investigates the iron-catalyzed oxidative addition of C(sp(n))-X bonds using density functional theory. The results show that the strength of the bonds increases from C(sp(3))-X to C(sp(2))-X to C(sp)-X, while the reaction barrier decreases. The analysis reveals that this decrease in barrier is due to the relief of steric repulsion between the catalyst and substrate, which is caused by the decreasing coordination number of the carbon atom. The study highlights the similarities between iron-based catalysts and palladium analogs in the oxidative addition step of cross-coupling reactions.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Allan R. Petersen, Andrew J. P. White, George J. P. Britovsek
DALTON TRANSACTIONS
(2016)
Article
Chemistry, Multidisciplinary
S. Tolborg, S. Meier, I. Sadaba, S. G. Elliot, S. K. Kristensen, S. Saravanamurugan, A. Riisager, P. Fristrup, T. Skrydstrup, E. Taarning
Article
Biochemistry & Molecular Biology
Andreas S. Madsen, Christian Andersen, Mohammad Daoud, Kristin A. Anderson, Jonas S. Laursen, Saswati Chakladar, Frank K. Huynh, Ana R. Colaco, Donald S. Backos, Peter Fristrup, Matthew D. Hirschey, Christian A. Olsen
JOURNAL OF BIOLOGICAL CHEMISTRY
(2016)
Article
Chemistry, Organic
Carola Santilli, Ilya S. Makarov, Peter Fristrup, Robert Madsen
JOURNAL OF ORGANIC CHEMISTRY
(2016)
Article
Chemistry, Physical
Jesper J. Madsen, Peter Fristrup, Guenther H. Peters
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Chemistry, Physical
Allan R. Petersen, Lasse B. Nielsen, Johannes R. Dethlefsen, Peter Fristrup
Article
Polymer Science
Daniel Bo Larsen, Rene Sonderbaek-Jorgensen, Jens O. Duus, Anders E. Daugaar
EUROPEAN POLYMER JOURNAL
(2018)
Article
Chemistry, Multidisciplinary
Samer Nameer, Daniel B. Larsen, Jens O. Duus, Anders E. Daugaard, Mats Johansson
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2018)
Article
Energy & Fuels
Soheila Ghafarnejad Parto, Jakob Munkholt Christensen, Lars Saaby Pedersen, Asger Baltzer Hansen, Freddy Tjosas, Cristiano Spiga, Christian Danvad Darnsgaard, Daniel Bo Larsen, Jens Ollgaard Duus, Anker Degn Jensen
Article
Chemistry, Multidisciplinary
Martin Juhl, Allan R. Petersen, Ji-Woong Lee
Summary: Thermodynamic and kinetic control of a chemical process is crucial for accessing desired products, and using carbon dioxide to accelerate cyanohydrin synthesis under neutral conditions has shown broad utility. This method offers a simple pathway to obtain a variety of polyols and showcases the importance of controlling chemical reactions for desired outcomes.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Organic
Allan R. Petersen, Jerik Mathew Valera Lauridsen, Ji-Woong Lee
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Organic
Allan R. Petersen, Martin Juhl, Aleksa Petrovic, Ji-Woong Lee
Summary: The easy removal of cyanide anions from cyanide-containing water can be achieved using CO2 and aldehydes, which can be recycled. By converting cyanide ions into insoluble cyanohydrins in water, this method allows for the removal of cyanide and can be used for treating cyanide contaminated wastewater and recovering cyanide or cyanohydrins for further applications.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Allan R. Petersen, Peter Fristrup
CHEMISTRY-A EUROPEAN JOURNAL
(2017)