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Concept

Joule par mole

Publications associées (26)

Insights into the Origin of Cooperative Effects in the Spin Transition of [Fe(NH(2)trz)(3)](NO3)(2): the Role of Supramolecular Interactions Evidenced in the Crystal Structure of [Cu(NH(2)trz)(3)](NO3)(2)center dot H2O

The thermally induced hysteretic spin transition (ST) that occurs in the polymeric chain compound Fe(NH(2)trz)(3)(2) (1) above room temperature (T-c(sic) = 347 K, T-c(sic) = 314 K) has been tracked by Fe-57 Mossbauer spectroscopy, SQUID magnetometry ...

2010

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

Direct Observation of Microscopic Solvation at the Surface of Clusters by Ultrafast Photoelectron Imaging

Majed Chergui, Alejandro Gonzalez Gonzalez

We report on microscopic observation of solvation by argon atoms of excited states of an ethylenic-like mol., TDMAE (tetrakis dimethylaminoethylene). Two exptl. methods were used: gas phase dynamics for the observation of the evolution through excited stat ...

2008

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

Thermochemical properties from ab initio calculations: pi- and sigma-free radicals of importance in soot formation: (C3H3)-C-center dot (propargyl), (C4H3)-C-center dot, (C13H9)-C-center dot (phenalenyl), (C6H5)-C-center dot (phenyl), (C10H7)-C-center dot (naphthyl), (C14H9)-C-center dot (anthryl), (C14H9)-C-center dot (phenanthryl), (C16H9)-C-center dot (pyrenyl), (C12H7)-C-center dot (acenaphthyl), and (C12H9)-C-center dot (biphenylyl)

Michel Rossi

The calculated difference in the standard heat of formation Delta Delta H-f degrees(298.15) of n- and i-C4H3 center dot free radicals is 37.9 kJ mol(-1) for G3MP2B3 and 45.0 kJ mol(-1) for CCSD(T)-CBS (W 1 U) calculations, which seems to preclude the direc ...

2008

Novel structured adsorber and oxidation catalysts for the removal of VOCs in low concentration

Kim Martin Nikolajsen

One possibility for the removal of volatile organic compounds (VOCs) is catalytic oxidation. For the removal of VOCs in low concentration (≲ 3000 ppmv for propane) it is not possible to sustain the required oxidation temperature over the catalyst wit ...

EPFL2007