W:NMR shielding N15, C13, O17, H1, Hg
- From: "Alejandro, , Metta"
- Subject: W:NMR shielding N15, C13, O17, H1, Hg
- Date: Tue, 17 May 2005 13:31:10 -0400
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