Concept
Cyclooctatétraène
Publications associées (13)
Data-driven design of organic electronic materials
Singlet fission (SF) is a multiexciton-generating process whereby an excited state singlet (S1) is converted into two lower-energy triplets (T1). The inclusion of a SF-capable material into a photovoltaic device offers the potential for the absorption of p ...
EPFL2023Double-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 CHEMISTRY2023Co(III) carboxamide complexes as electrocatalysts for water splitting
Kurt Schenk, Farzaneh Fadaei Tirani
Water splitting is a promising approach for storing intermittent renewable energies, such as sunlight in the clean chemical bonds as a hydrogen fuel. Two water-soluble octahedral cobalt (III) complexes, [Co(bpb)(OAc)(H2O)], 1, (bpb(2-) = N,N' -bis[(2-pyrid ...
PERGAMON-ELSEVIER SCIENCE LTD2022Generation of hydroxyl radical during chlorination of hydroxyphenols and natural organic matter extracts
Urs von Gunten, Eva Maria Rodriguez Franco
The generation of hydroxyl radicals ((OH)-O-center dot) during the chlorination of air saturated solutions of different hydroxyphenols (hydroquinone, resorcinol, catechol, gallic and tannic acids) at pH 7 has been determined by the formation of phenol (in ...
2020Phosphonium and Ammonium Ionic Liquids with Aromatic Anions: Synthesis, Properties, and Platinum Extraction
Several hydrophobic long-chain quaternary ammonium and phosphonium ionic liquids (ILs) with functionalized aromatic anions were prepared following a metathesis route using tricaprylmethylammonium chloride (Aliquat 336) and trihexyl(tetradecyl) phosphonium ...
2010In silico DNA-binding and rational design of ruthenium-arene anticancer drugs
Organometallic ruthenium(II)-arene (RA) antitumour compounds of the general type [Ru(II)(η6-arene)(X)2(pta)], RA-pta, and [Ru(II)(η6-arene)X(en)], RA-en, (X=leaving group; pta=1,3,5-triaza-7-phosphaadamantane, en=ethylenediamine) have been investigated com ...
EPFL2007Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts
Individual MO (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chem. shifts (NICS) of arom. compds. can be computed by the widely used gauge-including AO (GIAO) method. Detailed analyses of magnetic shielding MO-N ...
2003