Table 1.
Unfied atom | α (cal mol−1 molal−1 Å−2)b | ||||
---|---|---|---|---|---|
Solute | Amide O | Amide N | Aliphatic sp3C | Amide sp2C | Aromatic sp2C |
urea | −0.52 ±0.04 | −0.09 ±0.02 | −0.07 ±0.01 | −0.69 ±0.06 | −0.59 ±0.01 |
mu | 0.52 ±0.08 | −0.44 ±0.03 | −0.31 ±0.01 | −0.99 ±0.07 | −1.37 ±0.08 |
eu | 0.79 ±0.06 | −0.55 ±0.02 | −0.43 ±0.01 | −1.2 ±0.05 | −1.62 ±0.07 |
1,1 -dmu | 1.09 ±0.07 | −0.61 ±0.03 | −0.35 ±0.01 | −1.53 ±0.05 | −2.05 ±0.08 |
1,3-dmu | 1.68 ±0.09 | −0.77 ±0.03 | −0.56 ±0.01 | −1.87 ±0.06 | −1.97 ±0.04 |
1,1-deu | 1.73 ±0.09 | −0.84 ±0.03 | −0.64 ±0.01 | −1.88 ±0.07 | −2.72 ±0.1 |
1,3-deu | 2.35 ±0.09 | −1.01 ±0.04 | −0.76 ±0.01 | −2.28 ±0.07 | −2.97 ±0.13 |
naphthalene | −4.44 ± 0.8 | 0.85 ±0.29 | −2.71 ±0.07 | −2.88 ±0.83 | ---c |
Solute abbreviations: mu: methylurea; eu: ethylurea; dmu: dimethylurea; deu: diethylurea;
α-values are obtained by fitting experimental μ23 values (Tables S2 and S3) for amide-amide interactions to Equations 3, and for amide-aromatic interactions to Equation 4. Propagated uncertainties in α-values are calculated as described previously.19
Not determined.