Theoretical study of the interaction of Fe+ with silene

Organometallics

Volumn 16, Issue 1, 1997, Pages 27-33

  Moc, Jerzy ^a,b   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0013606964     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om960601s     Document Type: Article

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48. (a) Sodupe, M.; Bauschlicher, C. W. J. Phys. Chem. 1991, 95, 8640. It has been pointed out in this work that it is not always straightforward to differentiate between the electrostatic and covalent bonding based on the character of the wave function. Instead, geometrical changes of the ligand were suggested to be a proper identification of the type of bonding. Indeed, we have found from Mulliken population analysis (TZV+P basis) that the net iron charge is 0.7 for the two open and two cyclic structures.
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50. (c) This can be compared with the net iron charges in the initial complexes of +0.9.
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52. The other Hartree-Fock estimates of this splitting reported in the literature are similar; the two recent values are 38.0 kcal/mol (Ricca, A.; Bauschlicher, C. W.; Rosi, M. J. Phys. Chem. 1994, 98, 9498) and 38.9 kcal/mol (Heinemann, C.; Schwarz, J.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 103, 4551).
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