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The first quant. evidence for the viability of three-dimensional arom. clusters involving d-orbitals in pseudo-octahedral coinage metal cages M6Lie2 (M = Cu, Tag, Au) as well as in tetrahedral coinage metal cages M'4Li4 (M' = Cu, Ag) was obtained computati ...
The authors describe two different implementations of time-dependent d. functional theory (TDDFT) for use in excited state mol. dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation sche ...
The silver, copper and gold complexes of tripodal N-heterocyclic carbene (NHC) ligand, 1,1,1-tris[(3-methylimidazol-1-yl-2-ylidene)methyl]ethane were prepd. and characterized. The silver complex of the title ligand, TIMEMe was prepd. by reaction of [H3TIME ...
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 ...
The reactions of the cluster complexes [Pt-3(mu -Co)(3)L-3], where L = PPh3 1a, PPh(2)Bz 1b and PCy3 1c, with activated mono-olefins have been studied under preparative and equilibrium conditions. At low temperature the olefins react quantitatively giving ...
We introduce two new low temperature bonding technologies for the assembly of microstructured glass substrates for the realisation of microchannels for miniaturised chemical analysis applications. A first method consists of a proper cleaning of the two gla ...
The assignment of the NMR spectra of natural abundance medium-sized solid-state organic molecules still represents a challenging problem. In this paper, we show that a complete assignment of all the carbon-13, nitrogen-15, and proton NMR lines of a natural ...
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 ...
Temp.-dependent NMR and CD spectra of MeOH solns. of a beta-hexapeptide and of a beta-heptapeptide between 298 and 393 K are reported. They establish the fact that the 314-helical secondary structures of the 2 beta-peptides do not "melt" in the temp. range ...
We introduce a new low temperature bonding technology to assemble two microstructured glass substrates for the realization of microchannels for miniaturized chemical analysis applications. To realize the microchannels, we introduce, besides the well-known ...
