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Terutaka Yoshizawa and Shigeyoshi Sakaki NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian Journal of Computational Chemistry 34

Version of Record online: 19 JAN 2013 | DOI: 10.1002/jcc.23224

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AuF exhibits an extremely large Au shielding constant, which is the largest in AuX (X = halogen). The Fermi contact (FC) term in the sdσ + pσ [RIGHTWARDS ARROW] sdσpσ transition is responsible for the large FC term of AuF. One reason is the small orbital energy separation between the sdσ + pσ and sdσpσ MOs in AuF. The large paramagnetic term of AuF arises from the large metal d-orbital components in the dπpπ and sdσpσ MOs.

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