Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Virve A. Karttunen"'
Publikováno v:
Chem. Commun.. 50:1295-1298
The perfluorinated boraindene was synthesized and fully characterized. Both computational and crystallographic data show that is antiaromatic. Compound was shown to react reversibly with H2 and to catalyse the hydrogenation of cyclohexene. The mechan
Publikováno v:
Organometallics. 32:2363-2372
Using a density functional theory method, we explored four reaction mechanisms of hydrosilylation of silane and ethylene as model substrates, catalyzed by a Rh(I) complex with a bidendate ethylene-bridged bis-N-heterocyclic carbene ligand. We examine
Autor:
Peter Denifl, Timo Leinonen, Mikko Linnolahti, Tapani A. Pakkanen, Virve A. Karttunen, Anniina Turunen
Publikováno v:
Journal of Molecular Catalysis A: Chemical. 334:103-107
The ability to control the microstructure of magnesium dichloride (MgCl 2 ) crystallites by electron donors was demonstrated by quantum chemical calculations, using methanol as a model donor. Investigation of sets of differently shaped MgCl 2 crystal
Autor:
John Severn, Esa Kokko, Päivi Pitkänen, Tapani A. Pakkanen, Janne Maaranen, Anneli Pakkanen, Mikko Linnolahti, Virve A. Karttunen
Publikováno v:
Journal of Organometallic Chemistry. 693:3915-3922
Ligand effects on chain termination reactions in hafnocene-catalyzed ethene polymerization process have been systematically studied by quantum chemical methods. β-hydrogen transfer to metal, β-hydrogen transfer to monomer and hydrogenolysis were st
Autor:
Päivi Pitkänen, Janne Maaranen, Virve A. Karttunen, John Severn, Esa Kokko, Mikko Linnolahti, Tapani A. Pakkanen
Publikováno v:
Organometallics. 27:3390-3398
The influence of the ligand structures of hafnocene polymerization catalysts on ethene insertion and chain propagation was systematically studied by quantum chemical methods. Altogether 54 hafnocenes were studied as a function of the ligand structure
Autor:
Virve A. Karttunen, John Severn, Tapani A. Pakkanen, Anniina Turunen, Janne Maaranen, Päivi Pitkänen, Esa Kokko, Mikko Linnolahti
Publikováno v:
Journal of Organometallic Chemistry. 693:155-163
The influence of ligand structure of hafnocenes on activation of the polymerization catalysts has been studied by quantum chemical methods. Altogether 54 hafnocenes were included in the analysis, supplemented by four zirconocenes for comparison. The
Publikováno v:
Theoretical Chemistry Accounts. 118:899-913
The performance of quantum chemical methods for geometry prediction of hafnocenes was evaluated. HF, B3LYP and MP2 in combination with nonrelativistic (MHF) and relativistic (MWB and LANL2DZ) basis sets for hafnium together with standard basis sets 3
Autor:
Magnus R. Buchner, Alexander Genest, Sven U. H. Heidsieck, Katrin Deller, Andreas Feigl, Bernhard Rieger, Ion Chiorescu, Virve A. Karttunen, Andreas Bockholt, Notker Rösch
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 19(37)
The strong organoborane Lewis acid B(C6F5)3 catalyzes the polymerization of phenylsilane at elevated temperatures forming benzene and SiH4 as side-products. The resulting polymer is a branched polysilane with an irregular substitution pattern, as rev
Publikováno v:
Organometallics; Vol. 32 Issue 8, p2363-2372, 10p
Autor:
Virve A. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen, John R. Severn, Esa Kokko, Janne Maaranen, Päivi Pitkänen
Publikováno v:
Organometallics; Jun2008, Vol. 27 Issue 14, p3390-3398, 9p