Oxidative rearrangement of 1,1-disubstituted alkenes to ketones

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Revised self-consistent continuum solvation in electronic-structure calculations

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. ...

2012

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

Jérôme Waser, Stefano Nicolai, Jonathan Brand, Filippo De Simone, Davinia Fernández González

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 ...

2011

How Strained are Carbomeric-Cycloalkanes?

Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

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 ...

American Chemical Society2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich, Anne-Clémence Corminboeuf

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 ...

Springer-Verlag2010

Cyclization of Cyclopropyl Carbonyls and the Homo-Nazarov Reaction

Jérôme Waser, Filippo De Simone

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 ...

2009

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

Pierre Vogel, Dean Markovic

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 ...

2009

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

Dragan Damjanovic

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 ...

2009

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

Pablo Campomanes Ramos

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 ...

2008

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

Rosario Scopelliti, Kay Severin, Laurent Quebatte

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 ...

2005

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

Pablo Campomanes Ramos

2008

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

Rosario Scopelliti, Kay Severin, Laurent Quebatte

2005

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

2012