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Molecular orbital calculations of binuclear systems of Fe, Co and Ni derivatives of pentalene, s-indacene and as-indacene
(Elsevier, 1997)
Extended Hückel calculations on a whole family of dinuclear complexes of pentalene, s-indacene and as-indacene allow a general rationalization of the structural and physical features of these compounds, mainly based on ...
Synthesis and structure of some heterobimetallic complexes having a polyalkyl-s-indacenyl spacer
(ELSEVIER SCIENCE SA, 2013)
Three heterobimetallic complexes LmM(s-Ic')M'Ln (M = Fe, Ru or Mn; M' = Ni) having the same Cp* nickel moiety and based on a polyalkyl-s-indacenyl spacer (s-Ic' = 2,6-diethyl-4,8-dimethyl-s-indacenyl) were synthesized by ...
New Rh derivatives of s-indacene active in dehydrogenative silylation of styrene
(ELSEVIER SCIENCE SA, 2006)
The mono- and bimetallic complexes [(2,6-diethyl-4,8-dimethyl-s-indacenide){Rh(COD)}] (1), anti-[(2,6-diethyl-4,8-dimethyl-s-indacenediide) {Rh(COD)}(2)] (2a), syn-[(2,6-diethyl-4,8-dimethyl-s-indacenediide){Rh(COD)}(2)] ...
Electronic structure and molecular properties of binuclear group VII pentalene metal carbonyl complexes [C8H6{M(CO3)}(2)] (M = Mn, Tc, Re, Bh): A relativistic density functional theory study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
Homobimetallic systems where the metals are linked through a pentalenediide ligand, of the type anti[ Pn{M(CO)(3)}(2)] (Pn = pentalenediide), which include transition metals of the group VII with M = Mn-25 (1), Tc-43 (2), ...
Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations
(AMER CHEMICAL SOC, 2010)
Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl ...