From chemistry-request&$at$&ccl.net Tue May 17 13:31:11 2005
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From: "Alejandro, , Metta" <memaljo)at(yahoo.com>
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Subject: W:NMR shielding N15, C13, O17, H1, Hg
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Hi Im making a multinuclear NMR study both theorical and experimental with a mercury complex. So i start by the ligand, ive run the optimized structure at MP2 and DFT, MP2//6-31G** BLYP//6-31G**, and the shields were obtained using GIAO all of this in gaussian98. The results shows that the MP2 make good correlation with the experimental C13 shifts, but not with the N15 and O17. In the other hand the DFT have the inverse behavior.
The question is someone has information about this behavior. Is there any comparative study between MP2 and DFT using these nucleus. Thanks for all