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Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics
The four-membered ruthenium(II) organometallics Ru( η 2 -RL)(PPh 3 ) 2 (CO)(Cl) ( 1 ) where η 2 -RL = C 6 H 2 O-2-CHNHC 6 H 4 R( p )-3-Me-5 and R = CH 3 reacts with...
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Collective interactions among organometallics are exotic bonds hidden on lab shelves
Recent discovery of an unusual bond between Na and B in NaBH 3 − motivated us to look for potentially similar bonds, which remained unnoticed among...
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The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation
The homogeneous phase reaction of [Ru( η 2 -RL)(PPh 3 ) 2 (CO)(Cl)] ( 1 ) [ η 2 -RL is C 6 H 2 O-2-CHNHC 6 H 4 R( p )-3-Me-5 and R is OMe, Cl] with the sodium salts of p -ni...
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Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation
AbstractIn this work, computational investigation of the stability, structural and electronic properties of irida-naphthalene and irida-azulene...
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Cu(I)-Assisted Addition of Li- or Zn-Organometallics to Carbonyl Compounds: Learning from Analogies and Differences Between Intermediates and Transition States
Organocopper species are important intermediates in organic synthesis, even when Cu is used in sub-stoichiometric amounts. Despite considerable...
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Microkinetic modelling in computational homogeneous catalysis and beyond
DFT models have been repeatedly demonstrated to be able to supply fundamental information on chemical processes through molecular insights into their...
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Computational Design of New N-Heterocyclic Silyl Pincer Fullerenes
A density functional theory study was performed to design new N-heterocyclic silyl pincer fullerenes based on the reactions of diaminofullerene with...
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Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks
Automated reaction prediction has the potential to elucidate complex reaction networks for applications ranging from combustion to materials...
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Architector for high-throughput cross-periodic table 3D complex building
Rare-earth and actinide complexes are critical for a wealth of clean-energy applications. Three-dimensional (3D) structural generation and prediction...
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Enantioselectivity in the Dihydroxylation of Alkenes by Osmium Complexes
The asymmetric dihydroxylation of olefins by osmium tetroxide is one of the most useful reactions in organic synthesis. Apart from the enormous...
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Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding
Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an effect known as 6p pushing from below (PFB) was proposed to...
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Olefin Metathesis Directed to Organic Synthesis: Principles and Applications
For many years after its discovery, olefin metathesis was hardly used as a synthetic tool. This situation changed when well-defined and stable...
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Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-Metal Complexes
Many σ-bond activation reactions are classified into two main categories, oxidative addition and metathesis, except for several examples. Important...
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Late Transition Metals as Homo- and Co-Polymerization Catalysts
In the present account we address two aspects of the polymerization processes catalyzed by the late-transition-metal complexes: (i) influence of the...
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Organometallacycles as Intermediates in Oxygen-Transfer Reactions. Reality or Fiction?
Organometallacyclic compounds have been suggested as intermediates in several transition metal mediated oxidation reactions without direct...
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Electronic Structure and Reactivity of Metal Carbenes
Metal carbenes have for a long time been classified as Fischer or Schrock carbenes depending on the oxidation state of the metal. Since the...
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Phosphinidenes
Of the low-valent organophosphorus compounds phosphinidenes occupy a special place. In ‘free’ phosphinidenes the phosphorus atom carries a single...
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DFT study on the synthesis of trifluoroacetophenone from palladium complex LnPd(Ph)CF3 (Ln = Xantphos or DtBPF) and CO
The carbonylative trifluoromethylation reaction mechanism of palladium complex L n Pd(Ph)CF 3 (L n = Xantphos or D t BPF) and CO to synthesize...
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The Mechanism of Epoxide Opening through Electron Transfer: Experiment and Theory in Concert
This review gives a description of the mechanism of reductive epoxide opening through single-electron transfer. A number of electron-transfer...