Zobrazeno 1 - 10
of 32
pro vyhledávání: '"Carl Wilhelm Schläpfer"'
Publikováno v:
CHIMIA, Vol 64, Iss 3 (2010)
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calcu
Externí odkaz:
https://doaj.org/article/db8571e968b640db8dbb8aa7a70961c6
Publikováno v:
Journal of Organometallic Chemistry. 692:5709-5716
Density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes [MX3(NHC)] � (M = Ni, Pd, Pt, X = H, Cl, I). F
Publikováno v:
Chemistry - A European Journal. 10:721-727
The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate) 2 (unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional the
Publikováno v:
International Journal of Quantum Chemistry. 91:418-431
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 the
Autor:
Ilaria Ciofini, Carl-Wilhelm Schläpfer, Sergio Fernandez-Ceballos, Claude Daul, Cédrick Rauzy
Publikováno v:
Chemistry - A European Journal. 8:4392-4401
Herein we report the analysis of a mixed-valence localized trinuclear copper(II,II,III) cluster by density functional theory. We focused on two peculiar aspects of this system. First we investigated the triplet ground state potential energy surface o
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105:39-45
The structures and the conformational energies of nonprotonated, monoprotonated and diprotonated 1,2-ethanediamine have been investigated through density functional theory. The relative performance of local and gradient-corrected functionals is discu
Autor:
Urs Meier, Carl Wilhelm Schläpfer
Publikováno v:
Berichte der Bunsengesellschaft für physikalische Chemie. 102:1011-1018
Counter anion condensation in solutions of LPEI (linear polyethylene imine) and BPEI (branched polyethylene imine) was studied by 35 Cl- and 37 Cl-NMR relaxation as a function of the charge density of the polycation, which is controlled by the degree
Publikováno v:
Scopus-Elsevier
Ethyl-, and butylviologens were prepared by the Menschutkin reaction of 4,4′-dipyridyl and 1,2-dibromoethane and 1,4-dibromobutane. Elemental analysis and 1H-NMR spectra showed that products consisted of symmetrical and asymmetrical substituted dip
Autor:
Carl Wilhelm Schläpfer, Marek Lieder
Publikováno v:
Journal of Electroanalytical Chemistry. 416:89-96
A polyelectrolyte salt, which is insoluble in water, was obtained by exchanging the bromide counterions with high molecular weight polymeric anions (poly(p-styrenesulphonic) and polyacrylic) in the polycondensate of 1,4-dibromobutane and 4,4′-dipyr
Autor:
Carl Wilhelm Schläpfer, Marek Lieder
Publikováno v:
Journal of Electroanalytical Chemistry. 411:87-94
The reaction of 4,4′-dipyridyl and 1,2-dibromobutane resulted in the formation of a mixture of oligomeric 1,1′-bis-(4-bromobutyl)-4,4′-dipyridinium bromide salts. The mixture contained mainly octa- and hexaquaternary salts. The vitreous carbon