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Theoretical study of hydrogen exchange in the reaction of FeC5H6+ with H2

✍ Scribed by Michael L McKee

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 136 KB
Volume: 201
Category: Article
ISSN: 1387-3806
DOI: 10.1016/s1387-3806(00)00159-7

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✦ Synopsis

Density functional theory (B3LYP/6-31G*) has been used to study the mechanism of deuterium/hydrogen exchange which is known to occur from mass spectrometric studies of D 2 plus FeC 5 H 6 ϩ . The computational results are in accord with the currently accepted mechanism. There is a fast equilibrium between FeC 5 H 6 ϩ and a hydrido-cyclopentadienyl iron complex (HFeC 5 H 5 ϩ ) which is 3.2 kcal/mol less stable. The FeC 5 H 6 ϩ complex or the HFeC 5 H 5 ϩ complex can coordinate H 2 (14.2 or 10.4 kcal/mol exothermic, respectively). The dihydrogen-hydrogen exchange at the iron center has an activation enthalpy of only 7.1 kcal/mol. Slower exchange of the remaining five hydrogen is enabled by an exo-1,2-hydrogen migration in the cyclopentadiene ring of FeC 5 H 6 ϩ (24.9 kcal/mol) or H 2 -FeC 5 H 6 ϩ (23.6 kcal/mol). (Int J Mass Spectrom 201 (2000) 143-149)

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