Publications associées à Möbius aromaticity

Unraveling the Dual Character of Sulfur Atoms on Sensitizers in Dye-Sensitized Solar Cells

Mohammad Khaja Nazeeruddin, Jacques-Edouard Moser, Peng Gao, Thomas Moehl, Joël Teuscher, Aswani Yella, Sadig Aghazada

Cyclometalated ruthenium sensitizers have been synthesized that differ with number of thiophene units on the auxiliary ligands. Sensitizers possessing four (SA25, SA246, and SA285) or none (SA282) sulfur atoms in their structures, were tested in solar cell ...

Amer Chemical Soc2016

Synthesis of Azoimidazolium Dyes with Nitrous Oxide

Rosario Scopelliti, Kay Severin, Euro Solari, Alexander Tskhovrebov

A new method for the synthesis of industrially important azoimidazolium dyes is presented. The procedure is based on a reagent which is rarely used in the context of synthetic organic chemistry: nitrous oxide (“laughing gas”). N2O is first coupled to N-het ...

Wiley-Blackwell2015

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Urs von Gunten, Minju Lee, Jeremy Samuel Arey, Saskia Gisela Zimmermann-Steffens, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Jiri Vanicek, Miroslav Sulc, Marius Wehrle

Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...

American Institute of Physics2014

Is C-60 buckminsterfullerene aromatic?

Xin Lu, Zhenhua Chen

C-60 does not have "superaromatic'' or even aromatic character, but is a spherically pi antiaromatic and enormously strained species. This explains its very large and positive heat of formation (610 +/- 30 kcal mol(-1)). The pi electron character of C-60 w ...

Royal Soc Chemistry2012

Tuning the Chemoselectivity of Rh Nanoparticle Catalysts by Site-Selective Poisoning with Phosphine Ligands: The Hydrogenation of Functionalized Aromatic Compounds

Paul Joseph Dyson, Gabor Laurenczy, Ning Yan, Weijia Gan, Dennis Snelders

The hydrogenation of phenylacetone to cyclohexylacetone, in which the aromatic ring is selectively reduced in preference to the carbonyl group, has been achieved with chemoselectivities exceeding 90%. The catalyst (precatalyst) used to achieve this transfo ...

2012

Evaluation of ionic liquid soluble imidazolium tetrachloropalladate pre-catalysts in Suzuki coupling reactions

Paul Joseph Dyson, Rosario Scopelliti, Zhaofu Fei, Ning Yan, Xiang Li, Kelly Joan Kilpin, Hongbing Song

Imidazolium salts with aromatic groups 1,3-bis(9-anthracenylmethyl)imidazolium chloride ([Bamim]Cl), 1,3-bis(1-naphthalenylmethyl)imidazolium chloride ([Bnmim]Cl) and 1,3-bis( benzylmethyl)imidazolium chloride ([Bbmim]Cl) were reacted with PdCl2 forming th ...

Elsevier2012

Selective three-phase hydrogenation of aromatic nitro-compounds over β-molybdenum nitride

Lioubov Kiwi, Fernando Cardenas Lizana, Daniel André Samuel Lamey

A tetragonal molybdenum nitride (β-Mo2N) has been prepared by temperature programmed treatment of MoO3 in flowing N2 + H2 and for the first time shown to catalyze the liquid phase selective hydrogenation (T = 423 K; PH2=11bar) of a series of para-substitut ...

Elsevier2011

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Möbius aromaticity

Unraveling the Dual Character of Sulfur Atoms on Sensitizers in Dye-Sensitized Solar Cells

Synthesis of Azoimidazolium Dyes with Nitrous Oxide

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Is C-60 buckminsterfullerene aromatic?

Tuning the Chemoselectivity of Rh Nanoparticle Catalysts by Site-Selective Poisoning with Phosphine Ligands: The Hydrogenation of Functionalized Aromatic Compounds

Development of Catalytic Umpolung

Evaluation of ionic liquid soluble imidazolium tetrachloropalladate pre-catalysts in Suzuki coupling reactions

Selective three-phase hydrogenation of aromatic nitro-compounds over β-molybdenum nitride

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Chattez avec Graph Search

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Unraveling the Dual Character of Sulfur Atoms on Sensitizers in Dye-Sensitized Solar Cells

Development of Catalytic Umpolung

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Tuning the Chemoselectivity of Rh Nanoparticle Catalysts by Site-Selective Poisoning with Phosphine Ligands: The Hydrogenation of Functionalized Aromatic Compounds

Is C-60 buckminsterfullerene aromatic?

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

Evaluation of ionic liquid soluble imidazolium tetrachloropalladate pre-catalysts in Suzuki coupling reactions

Selective three-phase hydrogenation of aromatic nitro-compounds over β-molybdenum nitride

Synthesis of Azoimidazolium Dyes with Nitrous Oxide