. 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 1.

Experimental ¹⁷O NMR chemical shifts (unit: ppm)

System	Atom		Value	Reference
1	O1	δ ₁₁	351	23
		δ ₂₂	142
		δ ₃₃	55
		δ _iso	183
	O2	δ ₁₁	476
		δ ₂₂	413
		δ ₃₃	14
		δ _iso	301
2	O1	δ _iso	175	21
	O2	δ _iso	329
3	O	δ ₁₁	130	28
		δ ₂₂	11
		δ ₃₃	−5
		δ _iso	45
4	O1	δ _iso	313	13
	O2	δ _iso	280
	O3	δ _iso	264
	O4	δ _iso	287
5	O1	δ ₁₁	450	8, 29
		δ ₂₂	260
		δ ₃₃	100
		δ _iso	270
6	O	δ ₁₁	1450	8
		δ ₂₂	600
		δ ₃₃	100
		δ _iso	717
7	O	δ _iso	372	25