Electron Density, Interaction Energy and Hydrogen-Bond Radius of C–H...O Interaction

Atoms in theoretical analysis of molecules was used to study C–H...O interaction taking five different molecules with the same acceptor, O of water. The relation between electron density at hydrogen-bond critical point and interaction energy has been studied and hydrogen-bond radii were derived. Although a linear relationship was obtained like other intermolecular interactions, the value of linear parameters was found to be different when a similar type of interaction was compared suggesting that the parameters depend on the type of acceptor and donor and not the type of interaction. The H-bond radii for this type of interaction were found to have significant variance.