In: Angewandte Chemie International Edition, 2004, vol. 43 (34), p. 4482-4485
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In: Journal of Chemical Physics, 2004, vol. 121(23), p. 11625-11628
Potential curves for the ground and the first lowest excited states of the MHe (where M = {Li,Na,K,Rb,Cs,Fr}) exciplexes are calculated using the density functional theory (DFT) formalism. Relativistic calculations are carried out with and without spin-orbit (SO) coupling effect, using a zeroth order regular approximation (ZORA) approach. The depth De and position...
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In: Physics Letters A, 2005, vol. 341(1), p. 170-176
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In: Inorganic Chemistry, 2005, vol. 44(8), p. 2954-2963
Metal (4f)-ligand (Cl 3p) bonding in LnCl63- (Ln = Ce to Yb) complexes has been studied on the basis of 4f->4f and Cl,3p->4f charge-transfer spectra and on the analysis of these spectra within the valence bond configuration interaction model to show that mixing of Cl 3p into the Ln 4f ligand field orbitals does not exceed 1%. Contrary to this, Kohn-Sham formalism...
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In: Helvetica Chimica Acta, 2005, vol. 88(3), p. 496-506
A publication by Alexander P. Smirnoff in Helvetica Chimica Acta in 1920 [6] describes the first synthesis of a coordination species, i.e., of tris(propane-1,2-diamine-κN¹,κN²)platinum(4+) ([PtIV(pn)₃]⁴⁺), where it was shown that the configuration of a chiral center in the ligand can influence the configuration at the metal. The present investigation of...
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In: Chemistry - A European Journal, 2004, vol. 10(19), p. 4839-4845
The hexadentate, and ditopic ligand 2,5-bis([2,2']bipyridin-6-yl)pyrazine yields a chiral, tetrameric, square-shaped, self-assembled species upon complexation with Fe²⁺ ions. The racemate of this complex was resolved with antimonyl tatrate as the chiral auxiliary. The purity of the enantiomer was determined by NMR spectroscopy, by using a chiral, diamagnetic shift reagent, and by circular...
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In: Inorganica Chimica Acta, 2005, vol. 358(1), p. 41-49
A series of ligands, where two pinene-bipyridine moieties are either connected directly, or through a p-xylene bridge are investigated with respect to their complexation behaviour in solution. The bridged [5,6]-CHIRAGEN[p-xyl] ligands, which are substituted in 5' or 6' positions show self-assembly reactions, which lead to similar supramolecular species as the unsubstituted bis-pinene-bipyridines...
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In: Chemical Physics Letters, 2003, vol. 370(1-2), p. 99-105
A derivative version of the well-known direct inversion in the iterative subspace (DIIS) algorithm is presented. The method is used to solve the coupled perturbed Hartree–Fock (CPHF) equation to obtain the first and second derivatives of the density matrix with respect to an external electric field which, in this case, leads to the electric molecular polarizability and hyperpolarizability. Some...
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Thèse de doctorat : Università della Svizzera italiana, 2003 ; 2003COM004.
Situandosi tra studi umanistici e tecnologia, questa tesi mira a chiarire cosa succede quando testi letterari che normalmente leggiamo in forma di libro sono trasposti in ipertesti e ipermedia. Più precisamente, indaga gli effetti di tale trasposizione sull’atto di lettura del testo letterario. Il lavoro si basa su un approccio interdisciplinare che comprende una prospettiva...
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In: International Journal of Quantum Chemistry, 2003, vol. 91 (3), p. 418-431
In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitroprusside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many...
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