Skip to main content
. Author manuscript; available in PMC: 2015 Jan 17.
Published in final edited form as: ACS Chem Biol. 2013 Nov 19;9(1):227–236. doi: 10.1021/cb400581f

Table 1.

The 4'-18O BIEs due to polarization of the 4'-hydroxyl group of 4'-enol-OxyT. BIEs are calculated relative to 4'-keto-N1'H-OxyT, as shown on the top. BIEs were calculated using ISOEFF98 from frequencies obtained by using the B3LYP functional and 6-31G (d, p) basis set implemented in Gaussian 09.

graphic file with name nihms542605u1.jpg
4'-OH bond length in angstroms (Å) [4-18 O] BIE
0.971 Å 1.001
1.0 Å 1.001
1.1 Å 1.006
1.2 Å 1.013
1.3 Å 1.022
1.4 Å 1.023
1.5 Å 1.025
1.6 Å 1.028
1.7 Å 1.030
1.8 Å 1.030
1.9 Å 1.032
2.0 Å 1.032