Browsing Bergen Open Research Archive by Author "Jensen, Vidar Remi"
Now showing items 1-17 of 17
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Automated in Silico Design of Homogeneous Catalysts
Foscato, Marco; Jensen, Vidar Remi (Peer reviewed; Journal article, 2020)Catalyst discovery is increasingly relying on computational chemistry, and many of the computational tools are currently being automated. The state of this automation and the degree to which it may contribute to speeding ... -
Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts
Nascimento, Daniel L.; Foscato, Marco; Occhipinti, Giovanni; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (Journal article; Peer reviewed, 2021)Bimolecular catalyst decomposition is a fundamental, long-standing challenge in olefin metathesis. Emerging ruthenium–cyclic(alkyl)(amino)carbene (CAAC) catalysts, which enable breakthrough advances in productivity and ... -
Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines
do Nascimento, Daniel Luis; Reim, Immanuel; Foscato, Marco; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (Journal article; Peer reviewed, 2020)Critical to advancing the uptake of olefin metathesis in leadingcontexts, including pharmaceutical manufacturing, is identification of highlyactive catalysts that resist decomposition. Amines constitute an aggressivechallenge ... -
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules
Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi (Journal article; Peer reviewed, 2019)A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ... -
Enabling Molecular-Level Computational Description of Redox and Proton-Coupled Electron Transfer Reactions of Samarium Diiodide
Himmelstrup, Jonas; Jensen, Vidar Remi (Journal article; Peer reviewed, 2023)Samarium diiodide (SmI2, Kagan’s reagent) is a one-electron reductant with applications ranging from organic synthesis to nitrogen fixation. Highly inaccurate relative energies of redox and proton-coupled electron transfer ... -
Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst
Smit, Wietse; Foscato, Marco; Occhipinti, Giovanni; Jensen, Vidar Remi (Journal article; Peer reviewed, 2020)Ethylene is known to readily decompose ruthenium-based olefin metathesis catalysts, such as Grubbs second-generation catalyst (GII), by forming the unsubstituted ruthenacyclobutane (Ru-2) that may undergo a 1,2-H shift and ... -
The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition
Occhipinti, Giovanni; Nascimento, Daniel L.; Foscato, Marco; Fogg, Deryn Elizabeth; Jensen, Vidar Remi (Journal article; Peer reviewed, 2022)Ruthenium–cyclic(alkyl)(amino)carbene (CAAC) catalysts, used at ppm levels, can enable dramatically higher productivities in olefin metathesis than their N-heterocyclic carbene (NHC) predecessors. A key reason is the reduced ... -
Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization
Engel, Julien; Smit, Wietse; Foscato, Marco; Occhipinti, Giovanni; Törnroos, Karl Wilhelm; Jensen, Vidar Remi (Peer reviewed; Journal article, 2017)Ruthenium-based olefin metathesis catalysts are used in laboratory-scale organic synthesis across chemistry, largely thanks to their ease of handling and functional group tolerance. In spite of this robustness, these ... -
Mesomeric Acceleration Counters Slow Initiation of Ruthenium-CAAC Catalysts for Olefin Metathesis (CAAC = Cyclic (Alkyl)(Amino) Carbene)
Ou, Xinrui; Occhipinti, Giovanni; Boisvert, Eliza-Jayne Y.; Jensen, Vidar Remi; Fogg, Deryn Elizabeth (Journal article; Peer reviewed, 2023)Ruthenium catalysts bearing cyclic (alkyl)(amino)carbene (CAAC) ligands can attain very high productivities in olefin metathesis, owing to their resistance to unimolecular decomposition. Because the propagating methylidene ... -
Phosphine-Based Z‑Selective Ruthenium Olefin Metathesis Catalysts
Smit, Wietse; Koudriavtsev, Vitali; Occhipinti, Giovanni; Törnroos, Karl Wilhelm; Jensen, Vidar Remi (Peer reviewed; Journal article, 2016-05-18)Whereas a number of highly Z-selective ruthenium-based olefin metathesis catalysts bearing N-heterocyclic carbene ligands have been reported in recent years, Zselectivity has so far been difficult to achieve for phosphinebased ... -
Pyridine-Stabilized Fast-Initiating Ruthenium Monothiolate Catalysts for Z-Selective Olefin Metathesis
Occhipinti, Giovanni; Törnroos, Karl Wilhelm; Jensen, Vidar Remi (Peer reviewed; Journal article, 2017)Pyridine as a stabilizing donor ligand drastically improves the performance of ruthenium monothiolate catalysts for olefin metathesis in comparison with previous versions based on a stabilizing benzylidene ether ligand. ... -
Selective Hydrodeoxygenation of Lignin-Derived Phenols to Aromatics Catalyzed by Nb2O5-Supported Iridium
Jeantelot, Gabriel Antoine Alexandre; Følkner, Simen Prang; Manegold, Johanna Ilse Sieglinde; Ingebrigtsen, Morten Grunnaleite; Jensen, Vidar Remi; Le Roux, Erwan (Journal article; Peer reviewed, 2022)The dominating catalytic approach to aromatic hydrocarbons from renewables, deoxygenation of phenol-rich depolymerized lignin bio-oils, is hard to achieve: Hydrodeoxygenation (HDO) of phenols typically leads to loss of ... -
Silica-supported Z-selective Ru olefin metathesis catalysts
Renom-Carrasco, Marc; Mania, Philipp; Sayah, Reine; Veyre, Laurent; Occhipinti, Giovanni; Jensen, Vidar Remi; Thieuleux, Chloé (Peer reviewed; Journal article, 2020)Recently reported thiolate-coordinated ruthenium alkylidene complexes show promise in Z-selective and stereoretentive olefin metathesis reactions. Herein we describe the immobilization of three Ru complexes containing a ... -
Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction
Bernhardt, Paul V.; Bilyj, Jessica K.; Brosius, Victor; Chernyshov, Dmitry; Deeth, Robert J.; Foscato, Marco; Jensen, Vidar Remi; Mertes, Nicole; Riley, Mark J.; Törnroos, Karl Wilhelm (Peer reviewed; Journal article, 2018-01-06)Single crystal structural analysis of [Fe^II(tame)_2]Cl_2⋅MeOH (tame=1,1,1‐tris(aminomethyl)ethane) as a function of temperature reveals a smooth crossover between a high temperature high‐spin octahedral d^6 state and a ... -
Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts
Reim, Immanuel; Occhipinti, Giovanni; Törnroos, Karl Wilhelm; Fogg, Deryn E.; Jensen, Vidar Remi (Journal article; Peer reviewed, 2021)The selective transformation of 1-alkenes into E-olefins is a long-standing challenge in olefin metathesis. Density functional theory (DFT) calculations predict high E-selectivity for catalysts incorporating a bidentate, ... -
Unsaturated and Benzannulated N-Heterocyclic Carbene Complexes of Titanium and Hafnium: Impact on Catalysts Structure and Performance in Copolymerization of Cyclohexene Oxide with CO2
Suresh, Lakshmi; Ralte, Lalrempuia; Ekeli, Jonas Brattebø; Gillis-D'Hamers, Francis; Törnroos, Karl Wilhelm; Jensen, Vidar Remi; Le Roux, Erwan (Journal article; Peer reviewed, 2020)Tridentate, bis-phenolate N-heterocyclic carbenes (NHCs) are among the ligands giving the most selective and active group 4-based catalysts for the copolymerization of cyclohexene oxide (CHO) with CO2. In particular, ligands ... -
Z-Selective Monothiolate Ruthenium Indenylidene Olefin Metathesis Catalysts
Smit, Wietse; Ekeli, Jonas Brattebø; Occhipinti, Giovanni; Wozniak, Bartosz; Törnroos, Karl Wilhelm; Jensen, Vidar Remi (Journal article; Peer reviewed, 2020)Ru-alkylidenes bearing sterically demanding arylthiolate ligands (SAr) constitute one of only two classes of catalyst that are Z-selective in metathesis of 1-alkenes. Of particular interest are complexes bearing pyridine ...