Journal ArticleDOI
Infrared Spectra of the Complexes Os←NCCH3, Re←NCCH3, CH3–ReNC, CH2═Re(H)NC, and CH≡Re(H)2NC and their Mn Counterparts Prepared by Reactions of Laser-Ablated Os, Re, and Mn Atoms with Acetonitrile in Excess Argon
Han-Gook Cho,Lester Andrews +1 more
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TLDR
In this article, it was shown that the Agostic interaction in the methylidene complex is apparently insignificant and this rare observation of a methylidyne product with Re reflects that H migration in the isocyanide system is less favorable than those in the hydride and halide analogues.About:
This article is published in Organometallics.The article was published on 2012-08-14. It has received 15 citations till now. The article focuses on the topics: Agostic interaction & Isocyanide.read more
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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
The chemistry of the carbon-transition metal double and triple bond: Annual survey covering the year 2012
TL;DR: A review of papers published in the year 2012 that focus on the synthesis, reactivity, or properties of compounds containing a carbon-transition metal double or triple bond can be found in this article.
Book ChapterDOI
Metal-Carbon Bonds of Heavier Group 7 and 8 Metals (Tc, Re, Ru, Os): Mononuclear Tc/Re/Ru/Os Complexes With Metal-Carbon Bonds
Wei Wei,Guochen Jia +1 more
Journal ArticleDOI
IR Spectra and DFT Calculations of M–η2‐(NC)–CH3, CH3–MNC, and CH2=M(H)NC Prepared by Reactions of Laser‐Ablated Hf and Ti Atoms with Acetonitrile
TL;DR: In this article, the most stable components in the previously proposed reaction path for reactions of metal atoms with acetonitrile, in line with the observed products in other metal systems and DFT calculations.
Journal ArticleDOI
Theoretical Study on the Reaction Mechanism of Ti with CH3CN in the Gas Phase
TL;DR: The results showed that acetonitrile activation by Ti is a typical spin-forbidden process; larger SOC and the possibility of crossing between triplet and singlet imply that intersystem crossing (ISC) would occur near the minimum energy crossing point (MECP) during the transfer of the hydrogen atom.
References
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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.
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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.
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.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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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.