Publications associées à How do electron localization functions describe p-electron delocalization?

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

Copper-Catalyzed Alkynylation of Hydrazides: An Easy Access to Functionalized Azadipeptides

Jérôme Waser, Eliott Hugo Joran Le Du, Julien Aymeric Borrel

We report a copper-catalyzed alkynylation of azadipeptides using ethynylbenziodoxolone (EBX) reagents. Nonsymmetrical ynehydrazides could be obtained in 25–97% yield using azaglycine derivatives as nucleophiles. The transformation is compatible with most f ...

2022

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

Rosario Scopelliti, Marinella Mazzanti, Luciano Barluzzi, Nadir Jori

The reaction of a terminal Mo(II) nitride with a U(III) complex yields an heterodimetallic U-Mo nitride which is the first example of a transition metal-capped uranium nitride. The nitride is triply bonded to U(V) and singly bonded to Mo(0) and supports a ...

2022

Alkynyl triazenes enable divergent syntheses of 2-pyrones

Kay Severin, Nicolai Cramer, Carl Thomas Bormann, Jin Fay Tan

The 2-pyrone motif occurs frequently in bioactive natural products and is appreciated as synthetic intermediates. However, only few methods allow for diversifying functional group modifications on this relevant heterocycle. The distinct properties of 1-alk ...

2021

Copper-Catalyzed Cyanoalkylative Aziridination of N-Sulfonyl Allylamines

Qian Wang, Jieping Zhu, Minh Tu Ha, Weisi Guo

Reaction of N-arylsulfonyl allylamines with alkyl nitriles in the presence of di-tert-butyl peroxide (DTBP) and a catalytic amount of copper salt afforded homologated aziridines in 43-86% yield. A sequence involving addition of the in situ generated cyanom ...

WILEY-V C H VERLAG GMBH2020

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Ulf Anders Hagfeldt, Li Zhang

Three novel dyes consisting of a 5,8,15-tris(2-ethylhexyl)-8,15-dihydro-SH-benzo[1,2-b:3,4-b':6,5-b '']tricarbazole (BTC) electron-donating group and a 4,7-bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole (BTBT) pi-bridge with an anchoring group of phen ...

AMER CHEMICAL SOC2020

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How do electron localization functions describe p-electron delocalization?

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

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

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

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

Copper-Catalyzed Alkynylation of Hydrazides: An Easy Access to Functionalized Azadipeptides

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

Alkynyl triazenes enable divergent syntheses of 2-pyrones

Copper-Catalyzed Cyanoalkylative Aziridination of N-Sulfonyl Allylamines

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte

Vinyl and Alkynyl Triazenes: Synthesis, Reactivity, and Applications

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Chattez avec Graph Search

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

Copper-Catalyzed Alkynylation of Hydrazides: An Easy Access to Functionalized Azadipeptides

Heterometallic uranium/molybdenum nitride synthesis via partial N-atom transfer

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

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

Vinyl and Alkynyl Triazenes: Synthesis, Reactivity, and Applications

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Alkynyl triazenes enable divergent syntheses of 2-pyrones

Copper-Catalyzed Cyanoalkylative Aziridination of N-Sulfonyl Allylamines

Fine-Tuning by Triple Bond of Carbazole Derivative Dyes to Obtain High Efficiency for Dye-Sensitized Solar Cells with Copper Electrolyte