Concept
Bonding molecular orbital
Related publications (41)
Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters
Isoelectronic clusters with the same basic cage structures may exhibit surprisingly different magnetic properties. For instance, nucleus-independent chem. shift (NICS) values, computed at cluster centers, may range considerably in magnitude and even change ...
2005Variational optimization of effective atom centered potentials for molecular properties
Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
2005Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study
Paul Joseph Dyson, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens, Antoine Dorcier
Ru(II) and Os(II) p-cymene dichloride complexes with either a pta (1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) or [pta-Me]Cl ligand which exhibit anticancer activity were prepd. and characterized by 1H and 31P NMR spectroscopy and mass spectrometry. Thr ...
2005Inclusion of dispersion into DFT by optimization of analytic pseudopotentials
Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
2004QM/MM boundary atoms by variational optimization of analytic pseudopotentials
Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...
2004Synthesis and Characterization of N-Heterocyclic Carbene Complexes of Uranium(III)
Reaction of [((AdArO)3tacn)UIII] (1) or [((Me3Si)2N)3UIII] (3) with tetramethylimidazol-2-ylidene (Me4IMC:) yields novel N-heterocyclic carbene complexes [((AdArO)3tacn)UIII(Me4IMC:)] (2) and [((Me3Si)2N)3UIII(Me4IMC:)] (4). Uranium complexes 2 and 4 repre ...
2004Analysis 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 ...
2003Experimental evidence to Rydbergization of antibonding molecular orbitals
Exptl. evidence is presented for the process of MO Rydbergization postulated by Mulliken, whereby an antibonding orbital continuously changes its character from predominantly Rydberg to predominantly valence on its way to dissocn. By matrix-isolation spect ...
1994Electronic-Structure of Anatase TiO2 Oxide
Giorgio Margaritondo, Helmuth Berger, Rosendo Sanjines
Photoemission spectromicroscopy was used to investigate the electronic structure of TiO2 anatase single crystals and polycrystalline thin films. The stoichiometry and the degree of oxidation of as-grown crystals, as-deposited films, as well as of thermally ...
1994Does the ipso-carbon chemical shift tell us anything about the structure of phenylated phosphorus compounds?
The NMR signals exhibited by the ipso-carbon atoms of a variety of phenylated phosphorus compds., e.g., Ph5P, were found to span over the remarkably wide range of +162 to +117 ppm. Nevertheless, these changes in chem. shifts have little diagnostic value. T ...
1991