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

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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

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Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...

2023

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

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Vinyl and Alkynyl Triazenes: Synthesis, Reactivity, and Applications

Kay Severin, Abdusalom Suleymanov

Aromatic compounds containing triazenyl groups (N3RR′) have a profound impact on synthetic organic and medicinal chemistry. In contrast, the chemistry of vinyl and alkynyl triazenes was a largely uncharted territory until recently. The situation has change ...

2020

We report herein a radical‐mediated amination of cyclopropenes. The transformation proceeds through a cleavage of the three‐membered ring after the addition of an azide radical on the strained double bond and leads to tetrasubstituted alkenyl nitrile deriv ...

2020

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

Divergent Asymmetric Synthesis of Polycyclic Compounds via Vinyl Triazenes

Rosario Scopelliti, Kay Severin, Nicolai Cramer, Gregor Kiefer, Abdusalom Suleymanov, Florian Gérald Abela, David Kossler

Vinyl triazenes were obtained by enantioselective [2+2] cycloaddition reactions of bicyclic alkenes with 1-alkynyl triazenes in the presence of a RuII catalyst with a chiral cyclopentadienyl ligand. These triazenes serve as unique vinyl cation surrogates. ...

2017

Charge transporting material for optoelectronic and/or photoelectrochemical devices

Michael Graetzel, Mohammad Khaja Nazeeruddin, Iwan Zimmermann, Paul Gratia, Inés Garcia Benito

The present invention relates to an optoelectronic and/or photoelectrochemical device comprising at least one organic-inorganic perovskite as sensitizer and at least one compound of formula (I) comprising one benzotrithiophene core Q, wherein each thiophen ...

2017

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

American Vacuum Society2016