Table 1 Calculated binding energies (Kcal/mol) for compound 1a.H+ and different anions. Data were calculated in media of different relative permittivities.
From: Small molecule anionophores promote transmembrane anion permeation matching CFTR activity
Anion | Water ε = 80.1 | DMSO ε = 46.7 | Chloroform ε = 4.8 | Gas Phase ε = 1 | |
|---|---|---|---|---|---|
∆H | Cl− | −6.6 | −7.5 | −25.7 | −101.0 |
HCO3− | −11.7 | −12.5 | −30.7 | −104.5 | |
NO3− | −6.4 | −7.2 | −24.1 | −94.0 |
