In: Chimia, 2006, vol. 60, no. 4, p. 228-230
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C₄₀H₂₀ nanotubes have been considered. Calculations show that the armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer....
|
In: Phosphorus, Sulfur, and Silicon and the Related Elements, 2017, p. -
|
In: Chemical Papers, 2017, vol. 71, no. 10, p. 1809–1823
|
In: Chimia, 2008, vol. 62, no. 1-2, p. 29-34
Elimination of the sewage sludge from urban wastewater occurs exclusively by incineration in Switzerland, because recycling as fertilizer in agriculture has been banned since October 2006. Two options exist for elimination, either thermal elimination of a thickened sludge in a household waste incineration plant, or drying of the thickened sludge to yield a granular material fit for storage and...
|
In: ACS Applied Materials & Interfaces, 2016, vol. 8, no. 39, p. 26220–26225
With the large differences in surface energy between film and substrate in combination with the low sticking coefficient of hydrocarbon radicals, nanocrystalline diamond growth on foreign substrates typically results in poor nucleation densities. A seeding technique is therefore required to realize pinhole-free and thin coalesced films. In this work, a chemical nucleation method for growth of...
|
In: Tetrahedron Letters, 2005, vol. 46(2), p. 3793-3795
A simple spectroscopic method was applied to determine the geometry of tetrasubstituted alkenes. The observation of the ⁵J-coupling constants in proton NMR spectra on the ¹³C satellite signals could confirm the previous misassignment of 2,3-diphenylbutene. Hence, the (E)-isomer showed a 1.5 Hz coupling constant, whereas the (Z)-isomer showed a 1.1 Hz coupling constant. Based on this new...
|
In: The Journal of Physical Chemistry A, 2012, vol. 117, no. 3, p. 616–625
Stacked dimers of four polycondensed aromatic hydrocarbons, with structures varying from high to reduced symmetries, have been calculated with dispersion-corrected density functional theory. The configurations of the stacked dimers are readily classified by two in-plane displacements and a relative rotation. The potential energy surface in these three coordinates was calculated with rigid...
|
In: Tetrahedron, 2018, vol. 74, no. 1, p. 28–41
The influence of a N heteroatom on the ring conformations of six- and seven- membered aliphatic rings in six new C(O)NHP(O)-based phosphoric triamide structures (analysed by X-ray crystallography) is investigated. Additionally the influence of steric and crystal packing effects is also studied by the analysis of Hirshfeld surfaces. The results are compared to analogous structures with three-...
|
In: Supramolecular Chemistry, 2014, vol. 26, no. 2, p. 125–137
The thermotropic properties and self-assembly of two different series of hexa-peri-hexabenzocoronenes (HBC) bearing either linear or branched perfluoroalkylated side chains, each with a wide range of alkyl spacer and perfluorinated tail lengths, have been studied. Correlations between thermogravimetric analysis, differential scanning calorimetry, polarised optical microscopy and small-angle X-ray...
|
In: Synthesis, 2007, p. 271-276
The synthesis of two new triarylamine compounds bearing perfluoroalkylated side chains is described. Good thermal stabilities combined with a blue emission make these compounds promising candidates for materials applications.
|
