Table 5. LLIT 13C DNP enhancements polarized at 0.33 T for phenylacetylene/0.001 M and 0.14 M TEMPO45 and aFCvia DFT modeling.
System | Nucleus | Absolute enhancement | a FC a |
Phenylacetylene b | 13C-β c | +1400 ± 210 | 3.281 |
13C-α | +290 ± 44 | 0.871 | |
13C-ipso | –280 ± 42 | 0.277 | |
13C-ortho | –36 ± 5 | 0.579 | |
13C-meta | –32 ± 5 | 0.117 | |
13C-para | N/A d | 0.181 |
a a FC is the Fermi contact HFC in units of MHz computed as described.
bInverse gated 1H decoupling was employed.
cC-β results are based on measurements of 0.01 M TEMPO solution, while C-α and C-1–3 results are from 0.14 M TEMPO solution.
dC-4 signal is close to zero.