Journal ArticleDOI
Infrared Spectra of Platinum Insertion and Methylidene Complexes Prepared in Oxidative C−H(X) Reactions of Laser-Ablated Pt Atoms with Methane, Ethane, and Halomethanes
Han-Gook Cho,Lester Andrews +1 more
TLDR
In this paper, the reaction of laser-ablated Pt atoms with CH4 and C2H6 produces CH3−PtH and CH3CH2−ptH via oxidative C−H insertion.About:
This article is published in Organometallics.The article was published on 2009-02-11. It has received 53 citations till now. The article focuses on the topics: Platinum.read more
Citations
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Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons
TL;DR: The controlling physical properties (thermodynamics and kinetics) are described first, followed by a description of stoichiometric reactions, with the competition between the C-H and C-F activations as focus.
Journal ArticleDOI
Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane
Helmut Schwarz,Patricio González-Navarrete,Jilai Li,Maria Schlangen,Xiaoyan Sun,Thomas Weiske,Shaodong Zhou +6 more
TL;DR: In this article, a review of gas-phase studies conducted at the Berlin laboratory of the authors is presented, where the focus is on describing mechanistic variants we (and others) came across recently in investigating the thermal activation of methane in the gas phase under idealized conditions.
Journal ArticleDOI
Matrix preparation and spectroscopic and theoretical investigation of small high oxidation-state complexes of groups 3–12, 14, lanthanide and actinide metal atoms: Carbon-metal single, double and triple bonds
Han-Gook Cho,Lester Andrews +1 more
TL;DR: In this paper, a review of the properties and properties of a new class of transition-metal complexes with C-M multiple bonds generated from reactions of group 4-6 metals with methane and methyl halides is presented.
Journal ArticleDOI
Activation of Methane and Ethane as Mediated by the Triatomic Anion HNbN−: Electronic Structure Similarity with a Pt Atom
TL;DR: The structures and reactivities of the triatomic anions HNbN(-) are investigated by means of mass spectrometry and photoelectron imaging spectroscopy, in conjunction with density functional theory calculations, to gain a fundamental understanding of the active sites of TMN catalysts.
Journal ArticleDOI
The chemistry of the carbon–transition metal double and triple bond: Annual survey covering the year 2009
TL;DR: A review of papers published in the year 2009 that focus on the synthesis, reactivity, or properties of compounds containing a carbon-transition metal double or triple bond can be found in this paper.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
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.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
TL;DR: In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.
Journal ArticleDOI
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
TL;DR: In this paper, nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M (Z−60)+- core orbitals, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations were generated.
Related Papers (5)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Matrix Preparation and Spectroscopic and Theoretical Investigations of Simple Methylidene and Methylidyne Complexes of Group 4−6 Transition Metals
Lester Andrews,Han-Gook Cho +1 more