Journal ArticleDOI
anti-Spin-Delocalization Effect in Co−C Bond Dissociation Enthalpies
TLDR
In this article, the authors used the density functional theory method to accurately calculate the homolytic Co−C bond dissociation enthalpy (BDE), which is central to the understanding of organocobalt-mediated reactions in the areas of bioinorganic chemistry and transition-metal catalysis.About:
This article is published in Organometallics.The article was published on 2008-05-20. It has received 41 citations till now. The article focuses on the topics: Homolysis & Bond-dissociation energy.read more
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'Carbene radicals' in Co-II(por)-catalyzed olefin cyclopropanation
TL;DR: Calculations suggest that the formation of the carbene is the rate-limiting step for the unfunctionalized Co(II)(por) species in the cyclopropanation of electron-deficient olefins such as methyl acrylate.
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Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases
TL;DR: Two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond, and the first one is more stable for the smallest halogen derivatives.
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Precision design of ethylene- and polar-monomer-based copolymers by organometallic-mediated radical polymerization
TL;DR: It is demonstrated how an organocobalt species can control the growth of theCopolymer chains, their composition and the monomer distribution throughout the chain, and by exploiting a unique reactive mode of the end of the organometallic chain, novel block-like copolymer structures can be prepared.
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The radical mechanism of cobalt(II) porphyrin-catalyzed olefin aziridination and the importance of cooperative H-bonding
TL;DR: In this paper, the mechanism of cobalt-II porphyrin-mediated aziridination of styrene with PhSO2N3 was studied by means of DFT calculations.
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Organocobalt Complexes as Sources of Carbon-Centered Radicals for Organic and Polymer Chemistries
TL;DR: This review describes the most important synthetic pathways for R-CoIII, the influence of the ligand structure and the environment of the complex on the C-Co bond strength, the modes of formation of the radicals, and the most relevant R- CoIII-promoted radical reactions, with a focus on the main reaction mechanisms.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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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.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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A survey of Hammett substituent constants and resonance and field parameters
Corwin Hansch,A. Leo,R. W. Taft +2 more
TL;DR: The Hammett equation has been widely used for the study and interpretation of organic reactions and their mechanisms as mentioned in this paper, and it is astonishing that u constants, obtained simply from the ionization of organic acids in solution, can frequently predict successfully equilibrium and rate constants for a variety of families of reactions in solution.