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Göteborgs universitets publikationer

Unusual long-range spin-spin coupling in fluorinated polyenes: A mechanistic analysis

Författare och institution:
Jürgen Gräfenstein (Institutionen för kemi); Dieter Cremer (Institutionen för kemi)
Publicerad i:
The Journal of chemical physics , 127 s. 174704-174717
Artikel, refereegranskad vetenskaplig
Sammanfattning (abstract):
Nuclear magnetic resonance (NMR) is a prospective means to realize quantum computers. The performance of a NMR quantum computer depends sensitively on the properties of the NMR-active molecule used, where one requirement is a large indirect spin-spin coupling over large distances. F–F spin-spin coupling constants (SSCCs) for fluorinated polyenes F–(CHCH)n–F (n=15) are >9 Hz across distances of more than 10 Å. Analysis of the F,F spin-spin coupling mechanism with our recently developed decomposition of J into Orbital Contributions with the help of Orbital Currents and Partial Spin Polarization (J-OCOC-PSP=J-OC-PSP) method reveals that coupling is dominated by the spin-dipole (SD) term due to an interplay between the lone-pair orbitals at the F atoms and the (C2n) electron system. From our investigations we conclude that SD-dominated SSCCs should occur commonly in molecules with a contiguous -electron system between the two coupling nuclei and that a large SD coupling generally is the most prospective way to provide large long-range spin-spin coupling. Our results give guidelines for the design of suitable active molecules for NMR quantum computers.
Ämne (baseras på Högskoleverkets indelning av forskningsämnen):
Kemi ->
Teoretisk kemi
Postens nummer:
Posten skapad:
2008-01-07 14:24
Posten ändrad:
2008-10-16 13:26

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