Might BF and BNR2 be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry

New Journal of Chemistry

Volumn 22, Issue 1, 1998, Pages 1-3

  Bickelhaupt, F Matthias ^a,d   Radius, Udo ^b   Ehlers, Andreas W ^a   Hoffmann, Roald ^c   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c Department of Molecular Biology and Genetics   (United States)

^d PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002300512     PISSN: 11440546     EISSN: None     Source Type: Journal    
DOI: 10.1039/a708295i     Document Type: Article

References (22)

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10. 5 calculations were done with two basis sets: TZ2P (reported in the text) and TZP (in Table 1). The other systems (Table 1) were computed with the TZP basis set only. TZ2P is a triple-ζ basis set of Slater-type orbitals (STOs) augmented with a set of 4p functions on Cr, Mn, Fe, Co and Ni, and a set of 3d and 4f polarization functions on main group atoms (2p and 3d on H). The TZP basis contains only one set of polarization functions per atom. The values reported in the text for the iron complexes are bond dissociation enthalpies, including zero point energies, thermal energy and PV corrections. The comparative values in the table are bond dissociation energies.
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