Skip to main content
. Author manuscript; available in PMC: 2016 Sep 3.
Published in final edited form as: J Phys Chem B. 2015 Aug 19;119(35):11618–11625. doi: 10.1021/acs.jpcb.5b06536

Figure 2.

Figure 2

Calculated 17O NMR chemical shift tensor properties from using the mPWP86/6-311G(d) geometry optimization and B3LYP/6-311++G(2d,2p) NMR calculation vs. experimental data for compounds 1-7.