Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation.

摘要: Abstract Affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations have been employed for the investigation of noncovalent interactions between hexaarylbenzene-based receptor (R) ammonium cation NH4+. Firstly, by means ACE, binding constant NH4R+ complex in methanol was estimated from dependence effective electrophoretic mobility R (in advance corrected our earlier developed procedure to a reference temperature 25 °C) on concentration ion background electrolyte using non-linear regression analysis. The logarithmic form apparent (stability) methanolic (25 mM Tris, 50 mM chloroacetate, pHMeOH 7.8) evaluated as log K N H 4 = 4.03 ± 0.15 . Secondly, structural characteristics were determined DFT calculations.