Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions

Abstract

Electrostatic potentials computed on molecular surfaces are used to analyse some noncovalent interactions that are not in the category of hydrogen bonding, e.g. "halogen bonding". The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and l,3-bisphenylurea. The data were obtained by ab initio SCF calculations. © 1994 Indian Academy of Sciences.