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

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Anne-Clémence Corminboeuf, Iwona Swiderska, Kun-Han Lin, Raimon Fabregat I De Aguilar-Amat, Jacob Terence Blaskovits, Hélène Wu

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

AMER CHEMICAL SOC2021

Trisubstituted geminal diazaalkene derived transient 1,2-carbodications

Shubhajit Das

The coulombic repulsion between two adjacent cation centres of 1,2-carbodications is known to decrease with pi- and/or n-donor substituents by a positive charge delocalization. Here we report the delocalization of the positive charge of transient 1,2-carbo ...

Royal Society of Chemistry2020

Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Dominik Józef Kubicki, Moreno Lelli, Manuel Cordova, Georges Guévork Jean-Jacques Menzildjian

The development of magic-angle spinning dynamic nuclear polarization (MAS DNP) has allowed atomic-level characterization of materials for which conventional solid-state NMR is impractical due to the lack of sensitivity. The rapid progress of MAS DNP has be ...

2020

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

David Lyndon Emsley, Arthur César Pinon, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

2019

Multilaser Conformer-Selective Spectroscopy of Cold Biomolecular Ions in the Gas Phase

Aleksandr Pereverzev

Proteins and even small peptides play crucial role in almost any biological. Biological activity and functionality of these building blocks of life are determined not only by their primary structure, but also by their 3D orientation â secondary, tertiary ...

EPFL2017

IR-induced conformational isomerization of a helical peptide in a cold ion trap

Thomas Rizzo, Aleksandra Zabuga, Caroline Seaiby, Annette Svendsen

In this work we use laser-induced population transfer techniques to study the conformational isomerization of a helical peptide, Ac-Phe-(Ala)5-LysH+, in a cold ion trap. In one scheme, called IR-UV hole-filling spectroscopy, a single conformation is select ...

American Institute of Physics2016