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 Soc2024Double-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 CHEMISTRY2023Double-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 CHEMISTRY2023Helical 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 CHEMISTRY2022Photochemical 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 ...
EPFL2022Light-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 GMBH2022Activation of aminocyclopropanes via radical intermediates
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 ...
2022Overcome 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 GMBH2022Copper-catalyzed transformations of carboradicals generated by electrochemical and photochemical methods: oxidative amination and polyfluoroarylation
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 ...
EPFL2021New 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