Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes [Cp*(dppe)M}{μ-(C≡C)3}{M(dppe)Cp*}]+ (M = Fe, Ru)

Autor: Martin Kaupp, Seyed Mohammad Bagher Hosseini Ghazvini, Paul J. Low, Josef B. G. Gluyas, Simon Gückel, Parvin Safari, Michael R. Hall

Publikováno v: Organometallics. 40:346-357

The spectroelectrochemically generated infrared (IR) and near-infrared spectra of the homo-bimetallic, hexa-1,3,5-triyn-1,6-diyl-bridged complex cations [{Cp*(dppe)M}(μ-C≡CC≡CC≡C){M(dppe)Cp*}]+ (M ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e75b0eae49431434355fed1f9bea009d
https://doi.org/10.1021/acs.organomet.0c00681

A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left-Right Correlation

Autor: Robin Grotjahn, Simon Gückel, Alexei V. Arbuznikov, Matthias Haasler, Martin Kaupp, Toni M. Maier

Publikováno v: Journal of chemical theory and computation. 16(9)

A new local hybrid functional, LH20t, with a position-dependent exact-exchange admixture governed by a simple local mixing function (g(r) = b·τW(r)/τ(r)), combined with gradient-corrected (PBE) exc...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f1db42c6d9c33adaf0379f3d2210f75
https://pubmed.ncbi.nlm.nih.gov/32697913

Rational Control of Conformational Distributions and Mixed-Valence Characteristics in Diruthenium Complexes

Autor: Paul J. Low, Josef B. G. Gluyas, Martin Kaupp, Simon Gückel

Publikováno v: Chemistry - A European Journal. 22:16138-16146

The electronic characteristics of mixed-valence complexes are often inferred from the shape of the inter-valence charge transfer (IVCT) band, which usually falls in the near infrared (NIR) region, and relationships derived from Marcus-Hush theory. Th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5ce39dbe7fefff9b1557a1c85f0b4f1
https://doi.org/10.1002/chem.201603236

Iron versus Ruthenium Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires

Autor: Mark W. Whiteley, Simon Gückel, Alexandre N. Sobolev, Claude Lapinte, Josef B. G. Gluyas, Martin Kaupp, Jean-François Halet, Sarah El-Tarhuni, Paul J. Low

Publikováno v: Organometallics
Organometallics, 2018, 37 (9), pp.1432-1445. ⟨10.1021/acs.organomet.8b00099⟩
Organometallics, American Chemical Society, 2018, 37 (9), pp.1432-1445. ⟨10.1021/acs.organomet.8b00099⟩

International audience; The electronic structures of the prototypical bimetallic buta-1,3-diyn-1,4-diyl-bridged radical cation complexes [{M(dppe)Cp'}(2)(mu-C CC C)](+) (M= Fe, Cp' = Cp* (1a), Cp (1b); M = Ru, Cp' = Cp* (2a), Cp (2b)) have been (re)i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b912838c5bcd750170bda5e0426346e3
https://univ-rennes.hal.science/hal-01807083

Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations

Autor: Christoph Lambert, Kolja Theilacker, Simon Gückel, Martin Kaupp, Sascha Klawohn, Manuel Renz, Matthias Parthey

Publikováno v: Journal of Computational Chemistry. 37:93-102

A series of paracyclophane (PC) bridged mixed-valence (MV) bis-triarylamine radical cations with different ([2.2], [3.3], [4.4]) linkers, with and without additional ethynyl spacers, have been studied by quantum-chemical calculations (BLYP35-D3/TZVP/

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8739ec0cb0a81150d226bbe26aeaac15
https://doi.org/10.1002/jcc.24038