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By J.M. Brown, P. Hofmann, P.B. Armentrout, D. Braga, A. Dedieu, P. Gisdakis, A. Görling, F. Grepioni, F. Maseras, N. Rösch, S.B. Trickey

Written via specialists and pioneers within the box, the amount addresses state of the art theoretical and experimental methodologies appropriate to primary difficulties of constitution and reactivity of organometallic compounds. the foundations of ab initio and density sensible concept, in addition to built-in strength field/quantum chemistry techniques are defined, with specific emphasis on their applicability to transition steel organometallic molecules and their reactions. particular case reports, spanning a spread from static structural facets to molecular constitution dynamics, response mechanisms and catalytic cycles illustrate the facility of recent quantum chemistry for organometallics. Experimental homes of organometallic structures, derived from fuel section organometallic chemistry in addition to reliable country structural chemistry offer deep and complementary insights into the basics of the chemistry of the metal-carbon bond.

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Extra info for Organometallic Bonding and Reactivity (Topics in Organometallic Chemistry Volume 4)

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For all other metal ions, the two structures are close in energy. Blomberg et al. [111] examined the methyl hydrides of the second row transition metal cations (and neutrals). They found that only HYCH3+ and HZrCH3+ were more stable than the M++CH4 species and that when M=Ru, Rh or Pd, there is no minimum associated with the HMCH3+ structure. Similar calculations on the first row HMCH3+ species by Hendrickx et al. [112] found parallel results: HScCH3+ is the only species more stable than M++CH4, and Fe, Co, Ni and Cu have no minima for the HMCH3+ geometry.

Rosi M, Bauschlicher CW, Langhoff SR, Partridge H (1990) J Phys Chem 94:8656 111. Blomberg MRA, Siegbahn PEM, Svensson M, Wennerberg J (1992) ) In: Simoes JAM (ed) Energetics of organometallic species. Kluwer, Dordrecht, p 387 112. Hendrickx M, Ceulemans M, Gong K, Vanquickenborne L (1997) J Phys Chem 101:2465 113.

Very similar results are obtained for the interaction of Fe+ with methane [76]; however, there is the additional complexity in this system that the ground state of Fe+, 6D(4s13d6), cannot form the H–Fe+–CH3 intermediate in a spin-allowed process. 28 eV Fig. 7. [CoCH4+] potential energy surface derived from experimental results. Reprinted with permission from Haynes CL, Chen YM, Armentrout PB (1995) J Phys Chem 99:9110. (1995 American Chemical Society) Gas-Phase Organometallic Chemistry 25 above the ground state.

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