Publications related to A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f-f Transitions

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

François Rotzinger

The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...

2009

Homo- and Heterodinuclear Helicates of Lanthanide(III), Zinc(II) and Aluminium(III) Based on 8-Hydroxyquinoline Ligands

Jean-Claude Bünzli, Frédéric Gumy

Homonuclear helicates with rare-earth-metal(III) ions or heteronuclear derivatives with rare-earth-metal and aluminium or zinc centres are obtained in alkali-metal-templated selfassembly processes from isobutenylidene- bridged homoditopic bis(2-carb-Gamido ...

2009

Designing Simple Tridentate Ligands for Highly Luminescent Europium Complexes

Rosario Scopelliti, Jean-Claude Bünzli, Svetlana Eliseeva

A series of tridentate benz- ACHTUNGTRENUNGimidazole-substituted pyridine-2-carboxylic acids have been prepared with a halogen, methyl or alkoxy group in the 6-position of the benzimidazole ring, which additionally contains a solubilising N-alkyl chain. Th ...

2009

Structural determination of photochemically active diplatinum molecule by time-resolved EXAFS spectroscopy

Majed Chergui, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Metallica: A large contraction of the PtPt bond in the triplet excited state of the photoreactive [Pt2(P2O5H2)4]4- ion is determined by time-resolved X-ray absorption spectroscopy (see picture). The strengthening of the PtPt interaction is accompanied by a ...

2009

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Jean-Claude Bünzli

The coordination ability of the hexaphosphinoylated p-tert-butylcalix[6]arene

B_6bL^6

toward actinides is established, as well as its good separation ability of the actinide ions

UO_2 ^{2+}

and Th(IV) over trivalent rare earths such as La(III), Eu(III) ...

2008

Silver Complexes of Cyclic Hexachlorotriphosphazene

The first solid-state structures of complexed P3N3X6 (X=halogen) are reported for X=Cl. The compounds were obtained from P3N3Cl6 and Ag[Al(OR)4] salts in CH2Cl2/CS2 solution. The very weakly coordinating anion with R=C(CF3)3 led to the salt Ag(P3N3Cl6)2+[A ...

2006

NIR Lanthanide Luminescence by Energy Transfer from Appended Terpyridine-Boradiazaindacene Dyes

Rosario Scopelliti, Jean-Claude Bünzli

Mononuclear trivalent lanthanide complexes with formula [Ln(L)(NO3)3] [in which L=4,4-difluoro-8-(2:2;6:2-terpyridin-4-yl)-1,3,5,7-tetramethyl-2,6-diethyl-4-bora-3a,4a-diaza-s-indacene (Boditerpy)] are reported for Ln=Yb, Nd, Er, La and Gd. According to th ...

2006

Coordination chemistry of a new rigid, hexadentate bispidine-based bis(amine)tetrakis(pyridine) ligand

Gabor Laurenczy

The hexadentate bispidine-based ligand 2,4-bis(2-pyridyl)-3,7-bis(2-methylenepyridine)-3,7-diazabicyclo[3.3.1]nonane-9-on-1,5-bis(carbonic acid methyl ester), L-6m, with four pyridine and two tertiary amine donors, based on a very rigid diazaadamantane-der ...

2005

Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n-1)d, ns, and np Orbitals in Metal-Ligand Interactions

Hui-Chung Tai

The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the inter ...

2004

A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f-f Transitions

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Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

Homo- and Heterodinuclear Helicates of Lanthanide(III), Zinc(II) and Aluminium(III) Based on 8-Hydroxyquinoline Ligands

Designing Simple Tridentate Ligands for Highly Luminescent Europium Complexes

Structural determination of photochemically active diplatinum molecule by time-resolved EXAFS spectroscopy

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Silver Complexes of Cyclic Hexachlorotriphosphazene

NIR Lanthanide Luminescence by Energy Transfer from Appended Terpyridine-Boradiazaindacene Dyes

Coordination chemistry of a new rigid, hexadentate bispidine-based bis(amine)tetrakis(pyridine) ligand

Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n-1)d, ns, and np Orbitals in Metal-Ligand Interactions

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

Silver Complexes of Cyclic Hexachlorotriphosphazene

Coordination chemistry of a new rigid, hexadentate bispidine-based bis(amine)tetrakis(pyridine) ligand

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Designing Simple Tridentate Ligands for Highly Luminescent Europium Complexes

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Homo- and Heterodinuclear Helicates of Lanthanide(III), Zinc(II) and Aluminium(III) Based on 8-Hydroxyquinoline Ligands

Structural determination of photochemically active diplatinum molecule by time-resolved EXAFS spectroscopy

NIR Lanthanide Luminescence by Energy Transfer from Appended Terpyridine-Boradiazaindacene Dyes

Organometallics versus P4 Complexes of Group 11 Cations: Periodic Trends and Relativistic Effects in the Involvement of (n-1)d, ns, and np Orbitals in Metal-Ligand Interactions