Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)

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Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Pascal Miéville, Riccardo Petraglia, Emilie Baudat, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk, Luca Cervini

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donation

Ganna Gryn'ova

High-level ab initio calculations are used to identify the mechanism of secondary (and primary) alkylperoxyl radical termination and explain why their reactions are much faster than their tertiary counterparts. Contrary to existing literature, the decompos ...

Royal Soc Chemistry2016

Dinuclear DOTA-Based Gd-III Chelates - Revisiting a Straightforward Strategy for Relaxivity Improvement

Lothar Helm, Shima Karimi

The need for magnetic resonance imaging (MRI) contrast agents with improved relaxivity maintains the development of new Gd-III chelates as an intensive and demanding field of research. In this work, we introduce the new dimeric chelators bis{1,4,7,10-tetra ...

Wiley-Blackwell2015

Long-Range Bonding/Nonbonding Interactions: A Donor Acceptor Resonance Studied by Dynamic NMR

Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...

Amer Chemical Soc2015

Solvent Effects on the Encapsulation of Divalent Ions by Benzo-18-Crown-6 and Benzo-15-Crown-5

Thomas Rizzo, Yoshiya Inokuchi

We measure UV photodissociation (UVPD) spectra of cold benzo-15-crown-5 (B15C5) and benzo-18-crown-6 (B18C6) complexes with divalent ions (M2+ = Ca2+, Sr2+, Ba2+, and Mn2+), solvated with an H2O or a CH3OH molecule: M2+·B15C5·H2O, M2+·B15C5·CH3OH, M2+·B18C ...

American Chemical Society2015

Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(II) organometallics

Paul Joseph Dyson, Rosario Scopelliti, Laure Menin, Benjamin Samuel Murray

Dinuclear metal complexes have emerged as a promising class of biologically active compounds which possess unique anticancer activity. Here, we describe a novel series of arene-linked dinuclear organometallic Ru(II) complexes, where the relative conformati ...

2014

Modern computational approaches for quantifying inter- and intramolecular interactions

Jérôme Florian Gonthier

This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...

EPFL2013

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer

In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I ...

Amer Chemical Soc2013

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

Paul Joseph Dyson, Rosario Scopelliti, Gabor Laurenczy, Zhaofu Fei, Ning Yan, Emilia Paunescu

Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...

American Chemical Society2013

Increasing the Efficiency of Ligands for FK506-Binding Protein 51 by Conformational Control

Ranganath Gopalakrishnan

The design of efficient ligands remains a key challenge in drug discovery. In the quest for lead-like ligands for the FK506-binding protein 51 (FKBP51), we designed two new classes of bicyclic sulfonamides to probe the contribution of conformational energy ...