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Ligand electronic parameters as a measure of the polarization of the C≡O bond in [M(CO)(x)L(y)]n complexes and of the relative stabilization of [M(CO)(x)L(y)](n/n+1) species

Zobi, Fabio

In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377

The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...

Parametrization of the contribution of mono- and bidentate ligands on the symmetric C[triple bond]O stretching frequency of fac-[Re(CO)(3)](+) complexes

Zobi, Fabio

In: Inorganic Chemistry, 2009, vol. 48, no. 22, p. 10845-10855

A ligand parameter, IR(P)(L), is introduced in order to evaluate the effect that different monodentate and bidentate ligands have on the symmetric C[triple bond]O stretching frequency of octahedral d(6) fac-[Re(CO)(3)L(3)] complexes (L = mono- or bidentate ligand). The parameter is empirically derived by assuming that the electronic effect, or contribution, that any given ligand L will add to...

Electronic structure and photoluminescence properties of Eu(η9-C9H9)2

Ramanantoanina, Harry ; Merzoud, Lynda ; Muya, Jules Tshishimbi ; Chermette, Henry ; Daul, Claude

In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164

The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...

Toll-like receptors in domestic animals

Jungi, Thomas ; Farhat, Katja ; Burgener, Iwan ; Werling, Dirk

In: Cell and Tissue Research, 2011, vol. 343, no. 1, p. 107-120

Dung avoidance as a possible mechanism in competition between wild and domestic ungulates: two experiments with chamois Rupicapra rupicapra

Fankhauser, Regine ; Galeffi, Cordula ; Suter, Werner

In: European Journal of Wildlife Research, 2008, vol. 54, no. 1, p. 88-94

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Atanasov, Mihail ; Daul, Claude A. ; Fowe, E. Penka

In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

Ramanantoanina, Harry ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2017, vol. 19, no. 31, p. 20919–20929

Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p53dn+1 electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the...

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

Ramanantoanina, Harry ; Daul, Claude

In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243

The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...

INTERNATIONAL RESPONSIBILITY FOR DOMESTIC ADJUDICATION: DENIAL OF JUSTICE DECONSTRUCTED

Douglas, Zachary

In: International and Comparative Law Quarterly, 2014, vol. 63, no. 4, p. 867-900

The influence of carbonate complexation on lanthanide/actinide sorption on montmorillonite

Marques Fernandes, Maria ; Baeyens, B. ; Bradbury, Michael H.

In: Radiochimica Acta, 2008, vol. 96, no. 9-11, p. 691-697