Concept

Double bond

Related publications (149)

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

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

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

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

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

ROYAL SOC CHEMISTRY2023

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

Rubén Laplaza Solanas, 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

Photochemical Alkynylations with Hypervalent Iodine Reagents

Stephanie Grace Elizabeth Amos

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

EPFL2022

Light-Responsive Oligothiophenes Incorporating Photochromic Torsional Switches

Kevin Sivula, Emilie Baudat, Giuseppe Sforazzini, Augustina Jozeliunaite

We present a quaterthiophene and sexithiophene that can reversibly change their effective pi-conjugation length through photoexcitation. The reported compounds make use of light-responsive molecular actuators consisting of an azobenzene attached to a bithi ...

WILEY-V C H VERLAG GMBH2022

Activation of aminocyclopropanes via radical intermediates

Jérôme Waser, Mingming Wang

Aminocyclopropanes are versatile building blocks for accessing high value-added nitrogen-containing products. To control ring-opening promoted by ring strain, the Lewis acid activation of donor-acceptor substituted systems is now well established. Over the ...

2022

Overcome Low Intrinsic Conductivity of NiOx Through Triazinyl Modification for Highly Efficient and Stable Inverted Perovskite Solar Cells

Ulf Anders Hagfeldt, Bowen Yang, Hui Chen, Jiabao Yang, Tong Wang

Nickel oxide (NiOx) is a promising hole transport material in inverted organic-inorganic metal halide perovskite solar cells. However, its low intrinsic conductivity hinders its further improvement in device performance. Here, we employ a trimercapto-s-tri ...

WILEY-V C H VERLAG GMBH2022

Copper-catalyzed transformations of carboradicals generated by electrochemical and photochemical methods: oxidative amination and polyfluoroarylation

Xiangli Yi

Organic radicals are highly active species that can undergo various transformations. Electrochemistry and photochemistry are efficient methods for the generation of these species of high energy, through single electron transfer processes under mild conditi ...

EPFL2021

New Strategies for the Functionalization of Alkenes Exploiting Tethering Chemistry and Ring Strain

Bastian Antoine Rodolphe Claude Muriel

Amino alcohols, cyclopropanes and nitriles are privileged structural motifs found in the scaffold of natural products and bioactive compounds. In addition, they are versatile building blocks in organic chemistry. The development of new and increasingly eff ...

EPFL2021

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