Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses

Autor: Martí Gimferrer, Gabriella Skara, Balazs Pinter, Frank De Proft, Pedro Salvador

Publikováno v: © Inorganic Chemistry, 2016, vol. 55, p. 2185-2199
Articles publicats (D-Q)
Skara, G. Gimferrer, M. De Proft, F. Salvador Sedano, Pedro Pinter, B. 2016 Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses Inorganic Chemistry 55 2185 2199
DUGiDocs – Universitat de Girona
instname

The most relevant manifestations of ligand noninnocence of quinone and bipyridine derivatives are thoroughly scrutinized and discussed through an extensive and systematic set of octahedral ruthenium complexes, [(en)2RuL]z, in four oxidation states (z

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2156c874a2be7f3822add2eab7486aa6
https://doi.org/10.1021/acs.inorgchem.5b02543

Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials

Autor: Paul Geerlings, Balazs Pinter, Balázs Hajgató, Gabriella Skara, Frank De Proft

Publikováno v: European Journal of Organic Chemistry. 2013:2994-3004

The intrinsic electrophilic reactivity of linear acenes up to octacene was investigated by using interaction energy potentials and their components, namely Pauli repulsion, orbital interaction, and electrostatic interaction potentials using the Ziegl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::420c053f7b20c07b865f42d8d41cdefe
https://doi.org/10.1002/ejoc.201201755

Conceptual Quantum Chemistry Analysis of bonding and noncovalent interactions in the formation of frustrated Lewis Pairs

Autor: Gabriella Skara, Balasz Pintér, Top, J., Paul Geerlings, Frank De Proft, Freija De Vleeschouwer

Publikováno v: Vrije Universiteit Brussel

The contributions of covalent and noncovalent interactions to the formation of classical adducts of bulky Lewis acids and bases and frustrated Lewis pairs (FLPs) were scrutinized by using various conceptual quantum chemical techniques. Significantly

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::64cab8749bf4ba0929568f69ac5ca10e
https://hdl.handle.net/20.500.14017/eab6ba80-c898-43da-b954-fa86d1b3bb1d

Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?

Autor: Tetsuya Shishido, Frank De Proft, Mazharul M. Islam, Gabriella Skara, Stanislaw Dzwigaj, Frederik Tielens

Publikováno v: Microporous and Mesoporous Materials
Microporous and Mesoporous Materials, Elsevier, 2012, 159, pp.66-73. ⟨10.1016/j.micromeso.2012.02.046⟩
Microporous and Mesoporous Materials, 2012, 159, pp.66-73. ⟨10.1016/j.micromeso.2012.02.046⟩
Vrije Universiteit Brussel

International audience; A combined experimental and ab initio periodic DFT calculation on the structure and stability of different chromium-substituted zeolite models are presented. Experimental investigation by XRD, FT-IR and UV-vis show the presenc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8400e92d223199ff38c2469b046616a8
https://biblio.vub.ac.be/vubir/chromium-sites-in-zeolite-framework-chromyl-or-chromium-hydroxyl-groups(c449ec0f-d605-4127-a292-910948974545).html