Oxidative rearrangement of 1,1-disubstituted alkenes to ketones

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Enol esters are versatile synthetic building blocks which can be elaborated by a wide variety of transformations. The classical synthesis by O-selective enolate acylation often hampers control of the E/Z selectivity with highly substituted substrates. A rh ...

Randomly spread fibroblasts on fibronectin-coated elastomeric membranes respond to cyclic strain by a varying degree of focal adhesion assembly and actin reorganization. We speculated that the individual shape of the cells, which is linked to cytoskeletal ...

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

One of the major challenges faced by organic chemistry is the efficient synthesis of increasingly complex molecules. Since October 2007, the Laboratory of Catalysis and Organic Synthesis (LCSO) at EPFL has been working on the development of catalytic react ...

The ring strain energies of carbomeric-cycloalkanes (molecules with one or more acetylene spacer units placed into carbon single bonds) are assessed using a series of isodesmic, homodesmotic, and hyperhomodesmotic chemical equations. Isodesmic bond separat ...

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Ring strain confers to the cyclopropane ring an exceptional reactivity. Nevertheless, activation of the cyclopropane ring is usually needed to allow ring-opening reactions under mild conditions. The introduction of one or several carbonyl functionalities o ...

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

The mechanism of the giant unipolar strain recently observed in a lead-free piezoceramic, 0.92(Bi0.5Na0.5)TiO3-0.06BaTiO(3)-0.02(K0.5Na0.5)NbO3 [S.-T. Zhang, A. B. Kounga, E. Aulbach, H. Ehrenberg, and J. Rodel, Appl. Phys. Lett. 91, 112906 (2007) was inve ...

The cationic ruthenium half-sandwich complex [CpRu(PPh3)(2)(CH3CN)][OTf] (2) (CP = eta(5)-C5Me5, OTf = SO3CF3) was synthesized by reduction of Cp*RuCl2 with zinc in the presence of NaOTf and subsequent reaction with PPh3. When NaOTf was omitted, the ...

Computations on the reaction of azetidin-2-one, N-sulfonate azetidin-2-one, and 3-formylamine-N-sulfonate azetidin-2-one with [Mo(OH)(eta(3)-C3H5)(CO) 2(N2C2H4)] were performed at the B3LYP/6-31 + G(d,p) (LANL2DZ for Mo augmented by f polarization function ...

Oxidative rearrangement of 1,1-disubstituted alkenes to ketones

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Rhodium(III)/Copper(II)-Promoted trans-Selective Heteroaryl Acyloxylation of Alkynes: Stereodefined Access to trans-Enol Esters

Cell shape-dependent early responses of fibroblasts to cyclic strain

Revised self-consistent continuum solvation in electronic-structure calculations

Cyclopropanes and Hypervalent Iodine Reagents: High Energy Compounds for Applications in Synthesis and Catalysis

How Strained are Carbomeric-Cycloalkanes?

Overcoming systematic DFT errors for hydrocarbon reaction energies

Cyclization of Cyclopropyl Carbonyls and the Homo-Nazarov Reaction

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Origin of the large strain response in (K0.5Na0.5)NbO3-modified (Bi0.5Na0.5)TiO3-BaTiO3 lead-free piezoceramics

Atom transfer radical additions with the cationic half-sandwich complex [Cp*Ru(PPh3)(2)(CH3CN)]OTf

Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study