Concept

Electrocyclic reaction

Publications associées (7)

Catalytic C-C Bond Activations via Oxidative Addition to Transition Metals

Nicolai Cramer, Laetitia Marie Mélanie Souillart

Selective cleavages of carbon-carbon bonds catalyzed by transition-metal complexes have been shown to be increasingly versatile tools for organic synthesis allowing for complementary synthetic strategies. Numerous examples of transition-metal catalyzed C-C ...

Amer Chemical Soc2015

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Jiri Vanicek, Tomas Zimmermann

Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...

Springer Verlag2010

Path integral evaluation of the equilibrium isotope effect in [1,5] sigmatropic hydrogen shift reactions

Jiri Vanicek, Tomas Zimmermann

The path integral methodology for computation of the equilibrium isotope effect is described and applied to three [1,5] sigmatropic hydrogen shift reactions. An efficient estimator for the derivative of the free energy is used, which shortens the computati ...

2009

Path integral evaluation of equilibrium isotope effects

Jiri Vanicek, Tomas Zimmermann

A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...

2009

Use of sultines in the asymmetric synthesis of polypropionate antibiotics

Pierre Vogel, Maris Turks, Cotinica Craita, Freddy Fonquerne, Christopher Flowers, Laure Bouchez, Xiaogen Huang

At low temperature and in the presence of an acid catalyst, SO2 adds to 1,3-dienes equilibrating with the corresponding 3,6-dihydro-1,2-oxathiin-2-oxides (sultines). These compounds are unstable above -60 degrees C and equilibrate with the more stable 2,5- ...

De Gruyter2008

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Ursula Röthlisberger, Leonardo Guidoni

To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...

2005

Substituent effect on the competition between hetero-Diels-Alder and cheletropic additions of sulfur dioxide to 1-substituted buta-1,3-dienes

Pierre Vogel, Kurt Schenk

The reactivity of sulfur dioxide toward variously substituted butadienes was explored in an effort to define the factors affecting the competition between the hetero-Diels-Alder and cheletropic additions. At low temperature (< -70degrees), 1-alkyl-substitu ...

2002

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