Zobrazeno 1 - 10
of 117
pro vyhledávání: '"Heiko Jacobsen"'
Autor:
Giulia Magi Meconi, Paola Belanzoni, Jesús A. Luque-Urrutia, Luigi Cavallo, Miquel Solà, Sai V. C. Vummaleti, Albert Poater, Heiko Jacobsen, Steven P. Nolan
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
© Organometallics, 2017, vol. 36, núm. 11, p. 2088-2095
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
© Organometallics, 2017, vol. 36, núm. 11, p. 2088-2095
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
El títol de la versió original de l'article és: "The reaction mechanism of the Suzuki-Miyaura cross-coupling reac-tion. The role of the precatalyst activation" Density functional theory calculations have been used to investigate the activation mec
Autor:
Heiko Jacobsen
Publikováno v:
Organometallics. 36:1770-1775
The best molecular arrangements for [Ru(η5-C5(CH5)5)(η3-CH2CHCHC6H5)(CH3CN)2]2+ (1) in various environments are determined. The isolated compound 1a serves as a point of reference. On the basis of crystal structure data, solid-state environments ar
Publikováno v:
Polyhedron. 194:114941
Best molecular geometries of copper(I) cations [Cu(MePz)2]+ and [Cu(MeIm)2]+ (MePz: 1-methyl pyrazole; MeIm: 1-methyl imidazole) are determined by density functional calculations (BP86/TZVP). Optimizations have been carried out for isolated cationic
Autor:
Heiko Jacobsen
Publikováno v:
Canadian Journal of Chemistry. 94:149-154
Oxygen difluoride most likely does not form stable complexes with transition metal fragments but initiates formation of halides, oxides, and oxyhalides. This conclusion is drawn as the result of density functional calculations (BP86/TZVP). The intera
Autor:
Heiko Jacobsen, Elzbieta Cook
Publikováno v:
Comments on Inorganic Chemistry. 36:196-199
A personal perspective of Tom Ziegler’s influence on and vision of theoretical inorganic chemistry illustrated with selective but deemed representative examples taken from only one facet of the illustrious work of a great scientist.
Autor:
Heiko Jacobsen
Publikováno v:
Chemical Physics Letters. 582:144-147
An analysis of the kinetic energy density within a molecule identifies patterns within its electronic structure that are intuitively linked to familiar concepts of chemical bonding. Proposed are bond descriptors based on local kinetic energies in an
Autor:
Heiko Jacobsen
Publikováno v:
Journal of Chemical Theory and Computation. 7:3019-3025
The claim that DFT does not provide an accurate description of a weak Ru-C interaction (J. Chem. Theory Comput.2007, 3, 665-670) is put into broader perspective. The mismatch between structures obtained from DFT (BP86) as well as DFT-D (BP86-D2) calc
Publikováno v:
Organometallics. 28:6975-6980
The reaction of [Ti(η5-C5Me4SiMe2Cl)Cl3] (1) with 1 equiv of different ethylenediamines, NHR(CH2)2NR′R′′, regiospecifically affords cyclopentadienyl-silyl-amido derivatives with constrained-geometr...
Publikováno v:
Canadian Journal of Chemistry. 87:1362-1368
In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can expl
Autor:
Heiko Jacobsen
Publikováno v:
Canadian Journal of Chemistry. 87:965-973
A bond descriptor based on the kinetic-energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in transition-metal hydride and dihydrogen complexes. Cationic complexes of the iron triad [MH3(PMe3)4