Publications associées à Géométrie moléculaire bipyramidale trigonale

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene–Trityl Radical

David Lyndon Emsley, Jacques-Edouard Moser, Aaron James Rossini, Dominik Józef Kubicki, Etienne Christophe Socie, Moreno Lelli, Gabriele Stevanato, Claudia Esther Avalos

Identifying and characterizing systems that generate well-defined states with large electron spin polarization is of high interest for applications in molecular spintronics, high-energy physics, and magnetic resonance spectroscopy. The generation of electr ...

2020

Boosting the power conversion efficiency of perovskite solar cells to 17.7% with an indolo[3,2-b]carbazole dopant-free hole transporting material by improving its spatial configuration

Ulf Anders Hagfeldt, Xiaoqing Jiang

The development of facilely synthesized, dopant-free hole-transporting materials (HTMs) with high efficiency is of great significance for the potential application of perovskite solar cells (PSCs). Herein, we report two novel indolo[3,2-b]carbazole (ICZ) b ...

Royal Society of Chemistry2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Michele Ceriotti, Sylvie Roke, Quy Ong Khac, Halil Ibrahim Okur, David Mark Wilkins, Zhi Luo, Anna Murello, Filip Kovacik

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

National Academy of Sciences2019

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Ursula Röthlisberger, Giulia Palermo, Lorenzo Casalino

The vital contribution of Mg2+ ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intr ...

2017

Light absorption in 1D and 2D nanostructured organic semiconductors

Damien Rolland

Organic photovoltaics will be one of the corner stones in solving the increasing world's energy demand issue. For this reason, a better understanding of the detailed mechanisms involved in energy conversion in the employed nanostructured materials is still ...

EPFL2015

In-situ mapping of the molecular arrangement of amphiphilic dye molecules at the TiO2 surface of dye sensitized solar cells

Michael Graetzel, Ursula Röthlisberger, Francesco Stellacci, Ivano Tavernelli, Nicolas Tétreault, Negar Ashari Astani, Kislon Voitchovsky, Hauke Arne Harms

Amphiphilic sensitizers are central to the function of dye-sensitized solar cells. It is known that the cells performance depends on the molecular arrangement and the density of the dye on the semiconductor surface, but a molecular-level picture of the cel ...

2015

Synthesis and structural elucidation of bioactive triorganotin (IV) derivatives of sodium deoxycholate

Rosario Scopelliti

Trimethyl (1), tributyl (2), and triphenyl tin (3) derivatives of sodium (R)-4-((3R, 5R, 8R, 9S, 10S, 12S, 13R, 14S, 17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a] phenanthren-17-yl)pentanoate (sodium deoxycholate) were synthesized by re ...

Taylor & Francis Ltd2014

Steric and electronic control over the structural diversity of N-(n-pyridinyl) diphenylphosphinic amides (n = 2 and 4) as difunctional ligands in triphenyltin(IV) adducts

Kurt Schenk, Farzaneh Fadaei Tirani

Two triphenyltin(IV) adducts of difunctional ligands, N-(n-pyridinyl) diphenylphosphinic amide (n = 2 and 4), have been synthesized and characterized by H-1, P-31, Sn-119 NMR and IR spectroscopy. The spectroscopic properties of the complexes were compared ...

Royal Soc Chemistry2014

Harvesting UV Photons for Solar Energy Conversion Applications

Jacques-Edouard Moser, Magdalena Anna Marszalek, Mateusz Barnaba Wielopolski

We report the synthesis and characterization of five new donor–π–spacer–acceptor dye molecules with a diphenylamine donor, fluorene–1,2,5-oxadiazole spacers and a range of acceptor/anchor groups (carboxylic acid 1, cyanoacrylic acid 2 and 3, alcohol 4 and ...

Royal Soc Chemistry2014

The Intricate Chemistry of Cobalt(II) Halides and Bis(diphenylphosphanyl)ethane

Rosario Scopelliti, Kay Severin, Heron Vrubel, Gregor Kiefer

Phosphane complexes of the putative formula [CoX2(dppe)] [X = Cl, Br, I; dppe = bis(diphenylphosphanyl)ethane] are frequently used catalyst precursors in cobalt-catalyzed reactions. Despite their widespread use, these complexes have not been structurally c ...

Wiley-Blackwell2013

High-Resolution Scanning Tunneling Microscopy Characterization of Mixed Monolayer Protected Gold Nanoparticles

Francesco Stellacci, Quy Ong Khac, Mauro Moglianetti, Paulo Henrique Jacob Silva, Javier Reguera Gomez, Kellen Michael Harkness, Christoph Renner

Gold nanoparticles protected by a binary mixture of thiolate molecules have a ligand shell that can spontaneously separate into nanoscale domains. Complex morphologies arise in such ligand shells, including striped, patchy, and Janus domains. Characterizat ...

American Chemical Society2013

Development of a robust supramolecular method to prepare well-defined nanofibrils from conjugated molecules

Holger Frauenrath, Roman Niklaus Marty, Liangfei Tian, Ruth Szilluweit

In order to produce materials with tailored structures and functions via supramolecular self-assembly of molecular precursors in a predictable fashion, it is necessary to develop 'supramolecular methods' based on structurally simple 'supramolecular synthon ...

2012

Significant Improvement of Dye-Sensitized Solar Cell Performance by Small Structural Modification in π-Conjugated Donor-Acceptor Dyes

Michael Graetzel, Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Robin Humphry-Baker, Joël Teuscher, Magdalena Anna Marszalek, Mateusz Barnaba Wielopolski, Amaresh Mishra

Two donor-π-acceptor (D-π-A) dyes are synthesized for application in dye- sensitized solar cells (DSSC). These D-π-A sensitizers use triphenylamine as donor, oligothiophene as both donor and π-bridge, and benzothiadiazole (BTDA)/cyanoacrylic acid as accept ...

Wiley-Blackwell2012

Influence of Subsurface Layers on the Adsorption of Large Organic Molecules on Close-Packed Metal Surfaces

Klaus Kern

The asymmetric molecule 4-[trans-2-(pyrid-4-yl-vinyl)] benzoic acid (PVBA) adsorbed on Cu(111) is characterized by scanning tunneling microscopy (STM) and density functional theory (DFT) to determine the influence of subsurface atomic layers on the adsorpt ...

2011

Characterization of Hydrophobic Forces for in Liquid Self-Assembly of Micron-Sized Functional Building Blocks

Jürgen Brugger, Laure Aeschimann, Rosario Maurizio Gullo, Loïc Jacot-Descombes

This paper presents the experimental and numerical study of hydrophobic interaction forces at nanometer scale in the scope of engineering micron-sized building blocks for self-assembly in liquid. The hydrophobic force distance relation of carbon, Teflon an ...

2011 Materials Research Society2011

Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine

Jean-Claude Bünzli

A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...

2009

Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets

Klaus Kern

The electronic structure of isolated bis(phthalocyaninato) terbium(ill) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studie ...

American Chemical Society (ACS)2008

Mécanismes d'isomérisation et d'échange de ligand de complexes octaédriques labiles de cobalt (II) : étude par RMN et haute pression

Fabrice Riblet

There are only few structural thermodynamic and kinetic studies on labile octahedral complexes available today. Octahedral paramagnetic compounds of cobalt(II) have an optimum electronic relaxation leading to NMR spectra with good resolution. Therefore, th ...

EPFL2007