. 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

Table 2.

Calculated ¹⁷O NMR Data from using the X-Ray Structure of 1 (unit: ppm)

Method	Basis Set		δ ₁₁	δ ₂₂	δ ₃₃	δ _iso	R²	Slope
B3LYP	aug-cc-pVDZ	O1	309	126	59	165	0.9895	1.0261
		O2	493	421	−1	304
	6-311++G(d,p)	O1	345	144	75	188	0.9911	1.0925
		O2	535	458	10	334
	D95(d,p)	O1	328	135	57	173	0.9919	1.0825
		O2	509	447	−6	317
OP86	aug-cc-pVDZ	O1	303	133	59	165	0.9920	0.9748
		O2	466	408	−1	292
	6-311++G(d,p)	O1	334	148	73	185	0.9943	1.0187
		O2	497	434	10	314
	D95(d,p)	O1	324	145	56	175	0.9932	1.0339
		O2	483	435	−6	304