Thomas Heine, Clémence Corminbœuf, G. Großmann, U. Haeberlen,
... de/~theineSearch for more papers by this authorClémence Corminboeuf Dr., Clémence Corminboeuf Dr. Départment de chimie physique Université de Genève, ... de/~theineSearch for more papers by this authorClémence Corminboeuf Dr., Clémence Corminboeuf Dr. Départment de chimie physique Université de Genève, ... Schönborn, H. Schmitt, H. Zimmermann, U. Haeberlen, C. Corminboeuf, G. Grossmann, T. Heine, J. Magn. Reson. 2005, ... Eur. J. 2004, 10, 4367; 8dT. Heine, C. Corminboeuf, G. Seifert, Chem. Rev. 2005, 105, 3889; 8eJ. ...
Tópico(s): Solid-state spectroscopy and crystallography
2006 - Wiley | Angewandte Chemie International Edition
Bin Su, Raheleh Partovi Nia, Fei Li, Mohamad Hojeij, Michel Prudent, Clémence Corminbœuf, Zdeněk Samec, Hubert H. Girault,
... epfl.chSearch for more papers by this authorClémence Corminboeuf Prof., Clémence Corminboeuf Prof. Laboratory for Computational Molecular Design, Ecole Polytechnique ... epfl.chSearch for more papers by this authorClémence Corminboeuf Prof., Clémence Corminboeuf Prof. Laboratory for Computational Molecular Design, Ecole Polytechnique ...
Tópico(s): Porphyrin and Phthalocyanine Chemistry
2008 - Wiley | Angewandte Chemie
Thomas Heine, Clémence Corminbœuf, Gotthard Seifert,
... of Molecules and Pi-Electron DelocalizationThomas Heine, Clémence Corminboeuf, and Gotthard SeifertView Author Information Institut für Physikalische ...
Tópico(s): Magnetism in coordination complexes
2005 - American Chemical Society | Chemical Reviews
Piotr de Silva, Clémence Corminbœuf,
... regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 ( ...
Tópico(s): Advanced NMR Techniques and Applications
2015 - American Institute of Physics | The Journal of Chemical Physics
Piotr de Silva, Clémence Corminbœuf,
... overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The ...
Tópico(s): Advanced NMR Techniques and Applications
2015 - American Institute of Physics | The Journal of Chemical Physics
Ewa Pastorczak, Antonio Prlj, Jérôme F. Gonthier, Clémence Corminbœuf,
... zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The ...
Tópico(s): Molecular spectroscopy and chirality
2015 - American Institute of Physics | The Journal of Chemical Physics
... with potential application against bone tumours; and Clemence Corminboeuf (Ecole Polytechnique Fédérale de Lausanne, Switzerland) on the ... row: Laura Gómez, Sophie Carenco, Xinliang Feng, Clemence Corminboeuf, Xile Hu, Abbie Trewin, Serena Silvi, Guido Clever. ... a silver medal; 800 Euro; a certificate): Clemence Corminboeuf, Ecole Polytechnique Fédérale de Lausanne, Switzerland Claudia Höbartner, ... row from left to right: Nicolai Cramer, Clemence Corminboeuf, and Claudia Höbartner. Bottom row from left to ...
Tópico(s): Various Chemistry Research Topics
2010 - Wiley | Chemistry - A European Journal
Romain Siegrist, Davide Pozzi, Gaël Jacob, Caterina Torrisi, Kilian Colas, Bertrand Braibant, Jacques Mawet, Thomas Pfeifer, Ruben de Kanter, Catherine Roch, Melanie Keßler, Richard Moon, Olivier Corminboeuf, Olivier Bezençon,
... Kanter, Catherine Roch, Melanie Kessler, Richard Moon, Olivier Corminboeuf, and Olivier Bezençon*Cite this: J. Med. Chem. ...
Tópico(s): Cardiac electrophysiology and arrhythmias
2017 - American Chemical Society | Journal of Medicinal Chemistry
Stephan N. Steinmann, Gábor I. Csonka, Clémence Corminbœuf,
Density functionals fail to provide a consistent description of weak intra- (i.e., short-range) and inter- (i.e., long-range) molecular interactions arising from nonoverlapping electron densities. An efficient way to correct the long-range errors is to add an empirical atom pair wise interaction-correction, inspired by the Lennard-Jones potential (R(-6) dependence). We show that the universal damping function of Tang and Toennies (TT) that includes higher-order correction terms (R(-8) and R(-10) dependent) ...
Tópico(s): Machine Learning in Materials Science
2009 - American Chemical Society | Journal of Chemical Theory and Computation
Stephan N. Steinmann, Daniel F. Jana, Judy I. Wu, Paul von Ragué Schleyer, Yirong Mo, Clémence Corminbœuf,
Probe it: The new BLW-IGLO approach evaluates the magnetic responses of molecules in which conjugative interactions are "disabled" (see picture, red bonds). The NMR spectroscopy parameters of the localized structures provide ideal non-aromatic olefinic hydrogen δ(1H) references for the fully conjugated systems.
Tópico(s): Magnetism in coordination complexes
2009 - Wiley | Angewandte Chemie International Edition
Olivier Bezençon, Daniel Bur, Thomas Weller, Sylvia Richard‐Bildstein, Luboš Remeň, Thierry Sifferlen, Olivier Corminboeuf, Corinna Grisostomi, Christoph Boss, Lars Prade, Stéphane Delahaye, Alexander Treiber, Panja Strickner, Christoph A. Binkert, Patrick Hess, Beat Steiner, Walter Fischli,
Starting from known piperidine renin inhibitors, a new series of 3,9-diazabicyclo[3.3.1]nonene derivatives was rationally designed and prepared. Optimization of the positions 3, 6, and 7 of the diazabicyclonene template led to potent renin inhibitors. The substituents attached at the positions 6 and 7 were essential for the binding affinity of these compounds for renin. The introduction of a substituent attached at the position 3 did not modify the binding affinity but allowed the modulation of ...
Tópico(s): Hormonal Regulation and Hypertension
2009 - American Chemical Society | Journal of Medicinal Chemistry
L’uboš Remeň, Olivier Bezençon, Sylvia Richard‐Bildstein, Daniel Bur, Lars Prade, Olivier Corminboeuf, Christoph Boss, Corinna Grisostomi, Thierry Sifferlen, Panja Strickner, Patrick Hess, Stéphane Delahaye, Alexander Treiber, Thomas Weller, Christoph A. Binkert, Beat Steiner, Walter Fischli,
Tópico(s): Ferrocene Chemistry and Applications
2009 - Elsevier BV | Bioorganic & Medicinal Chemistry Letters
Matthew D. Wodrich, Clémence Corminbœuf,
Artificial neural networks represent a simple but efficient way to model and correct known errors existing between commonly used density functional computations and experimental data. The recently proposed X1 approach combines B3LYP energies with a neural-network correction. The latter receives input from a set of physical descriptors, which are primarily based on B3LYP energies. The method shows remarkable improvements for enthalpies of formation and bond energies, for molecules containing first ...
Tópico(s): Chemical Thermodynamics and Molecular Structure
2009 - American Chemical Society | The Journal of Physical Chemistry A
Olivier Corminboeuf, Larry E. Overman, Lewis D. Pennington,
Enantioselective total syntheses of briarellin E (12) and briarellin F (13), as well as the structure originally proposed for the cladiellin diterpene alcyonin (10), have been realized. Comparison of the spectral data for synthetic 10, natural alcyonin, cladiellisin (33), and cladiellaperoxide (34), as well as chemical transformations of 10 and natural alcyonin, suggest that the structure of this coral metabolite is allylic peroxide 11. The unified approach detailed herein can be used to access both ...
Tópico(s): Microbial Natural Products and Biosynthesis
2009 - American Chemical Society | The Journal of Organic Chemistry
... measure of stacked-ring aromaticity. As predicted by Corminboeuf et al., all pi-stacked 4n pi annulene ...
Tópico(s): Graphene research and applications
2009 - American Chemical Society | The Journal of Physical Chemistry A
Olivier Corminboeuf, Philippe Renaud,
[reaction: see text] The use of N-alkoxyacrylamides as substrates for Lewis acid catalyzed Diels-Alder reactions has been examined. Enantioselectivities up to 92% ee have been achieved using very simple chiral Lewis acids prepared from triisobutylaluminum and 2,2-dimethyl-alpha,alpha,alpha',alpha'-tetra-1-naphthalenyl-TADDOL (1-NaphtTADDOL). The use of Yamamoto's Zn-BINOL, easily prepared from Et2Zn and 1,1'-bi-2-naphthol (BINOL), proved to be even more efficient, and enantioselectivities up to 96% ...
Tópico(s): Advanced Synthetic Organic Chemistry
2002 - American Chemical Society | Organic Letters
Clémence Corminbœuf, Thomas Heine, Jacques Weber,
Geometries and 29Si NMR chemical shifts are calculated for silanes SinH2n+2, n=1,…,5, methylsilanes SiHnMe4−n, methoxysilanes SiHn(OMe)4−n, and methylmethoxysilanes SiMen(OMe)4−n, n=0,…,4. Geometries and 29Si NMR chemical shifts are in satisfying agreement with experiment within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA=PW91,PBE) level for shielding constants, which is an improvement to B88PW86, P86PW86 and B3LYP results. If an auxiliary basis is applied to express the ...
Tópico(s): Advanced Chemical Physics Studies
2002 - Elsevier BV | Chemical Physics Letters
Olivier Corminboeuf, Philippe Renaud,
[reaction: see text] The use of hydroxamic acids as templates for Lewis acid catalyzed enantioselective Diels-Alder reactions has been examined. A very simple chiral Lewis acid, prepared by mixing optically pure binaphthol with 3 equiv of trimethylaluminum, catalyzes the [4 + 2] cycloaddition of N-hydroxy-N-phenylacrylamide with cyclopentadiene at 0 degrees C in high yield (>96%) and with a fairly good level of enantioselectivity (91% ee). Facile conversion of the products to the corresponding alcohols ...
Tópico(s): Molecular spectroscopy and chirality
2002 - American Chemical Society | Organic Letters
Olivier Corminboeuf, Laura Quaranta, Philippe Renaud, Mei Liu, Craig P. Jasperse, Mukund P. Sibi,
Chiral Lewis acid catalysis has emerged as one of the premiere method to control stereochemistry. Much effort has gone into the design of superior ligands with increasing steric extension to shield distant reactive sites. We report here an alternative and complementary approach based on a "chiral relay". This strategy focuses on the improved design of achiral templates which may relay and amplify the stereochemistry from ligands. The essence of this strategy is that the chiral Lewis acid would effectively ...
Tópico(s): Surface Chemistry and Catalysis
2002 - Wiley | Chemistry - A European Journal
Clémence Corminbœuf, Thomas Heine, Jacques Weber,
Several methods to address aromaticity in terms of nucleus-independent chemical shifts (NICS) are compared. These include NICS at the ring centre NICS(0), NICS 1 Å above the ring plane NICS(1), aromatic ring current shielding (ARCS), and dissected NICS, i.e. NICS calculated from selected π orbitals NICSπ, again in the ring plane and 1 Å above. The methods are tested on the basis of density-functional theory (DFT) and the individual gauge for local orbitals (IGLO) technique. Applications include simple ...
Tópico(s): Chemical Reaction Mechanisms
2002 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
R. Bruce King, Thomas Heine, Clémence Corminbœuf, Paul von Ragué Schleyer,
Entirely unlike the aromatic closo BnHn2- borane dianions, isoelectronic Si62- and Si122- are antiaromatic. Their Oh and Ih symmetries are responsible, as the other deltahedral silicon dianion clusters do not exhibit this behavior. These high symmetries prevent mixing among the degenerate lone pair and skeletal orbitals, leading to paratropic behavior.
Tópico(s): Boron Compounds in Chemistry
2003 - American Chemical Society | Journal of the American Chemical Society
Olivier Corminboeuf, Larry E. Overman, Lewis D. Pennington,
Introduction of the C4 hydroxyl group by an epoxy ester rearrangement is a pivotal step in the first total synthesis of the purported structure of alcyonin. As the spectral data for diol acetate 3 do not match those reported for alcyonin, the structure of this marine diterpene must be revised. Reexamination of NMR spectra, MS data, and chemical transformations of natural alcyonin suggests that the structure of this marine metabolite is allylic peroxide 15.
Tópico(s): Synthetic Organic Chemistry Methods
2003 - American Chemical Society | Organic Letters
J. Rzadkiewicz, D. Chmielewska, Z. Sujkowski, J.-Cl. Dousse, D. Castella, D. Corminboeuf, J. Hoszowska, P.-A. Raboud, M. Polasik, K. Słabkowska, M. Pajek,
The $K{\ensuremath{\beta}}_{2}$ x-ray spectra of zirconium, niobium, molybdenum, and palladium targets bombarded with 20.8-MeV/amu ${}^{12}\mathrm{C}$ ions were measured with a high-resolution transmission-type bent crystal spectrometer. Well resolved ${M}^{1}$ and ${M}^{2}$ satellite lines were observed. Average M-shell and $3s,p\ensuremath{-}$ and $3d$-subshell ionization probabilities for nearly central collisions were deduced. These values are compared with theoretical predictions from the semiclassical ...
Tópico(s): Ion-surface interactions and analysis
2003 - American Physical Society | Physical Review A
Thomas Heine, Paul von Ragué Schleyer, Clémence Corminbœuf, Gotthard Seifert, Roman Reviakine, Jacques Weber,
Individual molecular orbital (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chemical shifts (NICS) of aromatic compounds can be computed by the widely used gauge-including atomic orbital (GIAO) method. Detailed analyses of magnetic shielding MO-NICS contributions provide interpretive insights that complement and extend those given by the localized MO ("dissected NICS", LMO-NICS) method. Applications to (4n + 2) π-electron systems, ranging from [n] annulenes to ...
Tópico(s): Fullerene Chemistry and Applications
2003 - American Chemical Society | The Journal of Physical Chemistry A
Olivier Corminboeuf, Larry E. Overman, Lewis D. Pennington,
Enantioselective total syntheses of briarellin E (4) and briarellin F (5) have been achieved starting with (S)-(+)-carvone and (S)-(-)-glycidol. These total syntheses are the first of briarellin diterpenes. The central step in these syntheses is acid-promoted condensation of cyclohexadienyl diol 15 and (Z)-alpha,beta-unsaturated aldehyde 16 to form, with complete stereocontrol, the hexahydroisobenzofuran core and six stereocenters of these coral metabolites. These syntheses also feature stereospecific ...
Tópico(s): Asymmetric Synthesis and Catalysis
2003 - American Chemical Society | Journal of the American Chemical Society
Clémence Corminbœuf, Thomas Heine, Jacques Weber,
[reaction: see text] Quinodimethanes are highly reactive toward dienophiles since Diels-Alder cycloaddition results in an aromatic product. Density functional-based (13)C, (1)H NMR, NICS, and MO-NICS calculations indicate that the increase of aromatic character of the developing benzenoid ring along the reaction path is especially pronounced after the transition state is reached, even though the number of pi orbitals decreases. The forming aliphatic ring exhibits large ring current effects during ...
Tópico(s): Photochemistry and Electron Transfer Studies
2003 - American Chemical Society | Organic Letters
Olivier Corminboeuf, Philippe Renaud, Carl H. Schiesser,
The stereochemical outcome of the radical haloacetal cyclization reaction (Ueno-Stork reaction) has been examined by ab initio and other molecular orbital techniques. It was found that the stereochemistry of 5-exo- and 6-exo trig cyclizations can be accurately predicted from calculations using moderate levels of theory (UHF/6-311G** or B3LYP/6-311G**). A simplified computational procedure, easily run on a standard desktop computer, has been developed that provides excellent predictive ability for ...
Tópico(s): Catalytic C–H Functionalization Methods
2003 - Wiley | Chemistry - A European Journal
J. R. Vanhoy, R. T. Coleman, K. A. Crandell, S. F. Hicks, B. A. Sklaney, M. Walbran, N. Warr, J. Jolie, F. Corminboeuf, L. Genilloud, J. Kern, J.-L. Schenker, P. E. Garrett,
The level structure of ${}^{120}\mathrm{Te}$ has been examined utilizing gamma-ray spectroscopy following the $(\ensuremath{\alpha},2n\ensuremath{\gamma})$ reaction and ${}^{120}\mathrm{I}$ decay. Excitation functions, $\ensuremath{\gamma}\ensuremath{-}\ensuremath{\gamma}$ coincidences, and angular distributions were measured. Spectroscopic information, e.g., spins, branching ratios, and multipole-mixing ratios, was obtained for many new levels below 4.5 MeV in excitation energy. The level scheme was examined ...
Tópico(s): Advanced NMR Techniques and Applications
2003 - American Institute of Physics | Physical Review C
Zhongfang Chen, Clémence Corminbœuf, Thomas Heine, Jon Bohmann, Paul von Ragué Schleyer,
As shown by detailed nucleus-independent chemical shift (NICS) analyses of the contributions of each molecular orbital, the very recently reported gas-phase all-metal Al4Li3- anion and its relatives (Kuznetsov, A.E.; Birch, K.A.; Boldyrev, A.I.; Li, X.; Zhai, A.I.; Wang, L.S. Science 2003, 300, 622) are aromatic rather than antiaromatic. The paratropic (antiaromatic) four-pi-electron contribution is overcome by the predominating diatropic effects of sigma aromaticity. However, true antiaromatic all- ...
Tópico(s): Boron and Carbon Nanomaterials Research
2003 - American Chemical Society | Journal of the American Chemical Society
Matthew D. Wodrich, Daniel F. Jana, Paul von Ragué Schleyer, Clémence Corminbœuf,
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT shortcomings are well documented for cases involving descriptions of intermolecular van der Waals complexes. One solution to the density functional problem is the addition of an empirical correction term, which more accurately models the known R (-6) ...
Tópico(s): Synthesis and Properties of Aromatic Compounds
2008 - American Chemical Society | The Journal of Physical Chemistry A