Hydrogen bonding of DNA base pairs and information entropy: From molecular electron density perspective

A new local information entropy ( S ( r → ) HB ) has been defined based on Bader’s theory of atoms in molecule using the electron density at hydrogen bond critical points (HBCPs). The local information entropy has been used to elucidate the stability and hydrogen bonding (H-bonding) interactions in DNA base pairs. The results reveal the usefulness of S ( r → ) HB in understanding the charge redistribution upon H-bonding and stability of various DNA base pairs.