Journal ArticleDOI
A density functional study on σ-bond metathesis reactions of possible importance in dehydrogenative silane polymerization
Tom Ziegler,Elzbieta Folga +1 more
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In this paper, a nonlocal density functional analysis of the possible elementary reaction steps in dehydrogenative polymerization of silanes has been carried out for Cp2M with M Sc, Y, La, Lu and Sm.About:
This article is published in Journal of Organometallic Chemistry.The article was published on 1994-09-20. It has received 29 citations till now. The article focuses on the topics: Elementary reaction & Enthalpy.read more
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Selective Intermolecular Carbon-Hydrogen Bond Activation by Synthetic Metal Complexes in Homogeneous Solution
TL;DR: The Holy Grail of C-H activation research is not to find new CH activation reactions but to obtain an understanding of them that will allow the development of reagents capable of selective transformations of C -H bonds into more reactive functionalized molecules as discussed by the authors.
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C-H bond activation in transition metal species from a computational perspective
TL;DR: The reactivity of pMMO has been explored by Chan,525 by means of DFT calculations on small models of Figure 116 and nonradical mechanism proposed in the Yoshizawa model of sMMO.
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Theoretical studies on reactions of transition-metal complexes.
Shuqiang Niu,Michael B. Hall +1 more
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Reactions of Hydrosilanes with Transition-Metal Complexes: Formation of Stable Transition-Metal Silyl Compounds.
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Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies†
TL;DR: Hydride is the ligand with the smallest number of valence electrons and thus an ideal choice for a precise calculation and has been a ligand of choice for EHT molecular orbital analysis and symmetry arguments and valence bond analysis.
References
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...
Journal ArticleDOI
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
Journal ArticleDOI
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
TL;DR: In this paper, a numerical-variational computational scheme for performing self-consistent molecular MO LCAO calculations in the HFS model is presented, where the local exchange approximation is used, but the usual muffin-tin approximation for potentials or densities is avoided.
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Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas [Phys. Rev. B 33, 8822 (1986)]
Journal ArticleDOI
A multicenter numerical integration scheme for polyatomic molecules
TL;DR: In this article, a simple scheme for decomposition of molecular functions into single center components is proposed, which reduces the problem of three-dimensional integration in molecular systems to a sum of one-center, atomic-like integrations which are treated using standard numerical techniques in spherical polar coordinates.
Related Papers (5)
A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3
Tom Ziegler,E. Folga,A. Berces +2 more