Ferrocenylalanes: Solid-state and solution structures of some new aluminum-bridged ansa-ferrocenes

Inorganic Chemistry

Volumn 44, Issue 14, 2005, Pages 4906-4908

  Braunschweig, Holger ^a   Burschka, Christian ^a   Clentsmith, Guy K B ^a   Kupfer, Thomas ^a   Radacki, Krzysztof ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 22644443957     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0501925     Document Type: Article

References (29)

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22. Calculations of the Wiberg bond indices for all Fe-Al pairs with values close to zero (0.002-0.027) show that there is no covalent bond between the metal centers; an electron localization function (ELF) study with no bond attractors among metal atoms supports this finding. The DFT/B3LYP-optimized structure of 1 agrees well with the X-ray data. The calculations employed the Wachters+f full-electron basis set for Fe and the 6-31G(d,p) set for other elements. The electronic structure of 1 was studied by means of the built-in NBO module of the Gaussian 03 (ref 10b) and TopMoD (ref 10c) packages.
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27. -2, F(000) = 870, T = 173 K; Bruker APEX diffractometer with CCD area detector, graphite-monochromated Mo Kα radiation. The structure was solved by direct methods, refined with the SHELX software package, and expanded by Fourier techniques. All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned idealized positions and were included in structure factor calculations. R1 = 0.0391, wR2 = 0.0982, 7380 independent reflections (2θ ≤ 52.3°), and 460 parameters.
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29. -2, F(000) = 720, T = 193 K; STOE-IPDS diffractometer with area detector, graphite-monochromated Mo Kα radiation. The structure was solved by direct methods, refined with the SHELX software package, and expanded by Fourier techniques. All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned idealized positions and were included in structure factor calculations. R1 = 0.0380, wR2 = 0.0704, 3463 independent reflections (2θ ≤ 53.78°), and 201 parameters.