Halogen bonding: a theoretical study based on atomic multipoles derived from quantum theory of atoms in molecules

摘要: Atomic multipole moments derived from quantum theory of atoms in molecules are used to study halogen bonds dihalogens (with general formula YX, which X refers the directly interacted with Lewis base) and some containing C–X group. Multipole expansion is calculate electrostatic potential a vicinity atom (which involved bonding) terms atomic monopole, dipole, quadrupole moments. In all cases, zz component traceless (where z axis taken along Y–X or bonds) halogens plays stabilizing role bond formation. The effects monopole dipole on formation YX depend Y atoms. Br2 Cl2, moment zero has no contribution hence bonding, while ClBr, FBr, FCl it positive therefore stabilize bonds. On other hand, negative sign weakens corresponding C–X-containing molecules, consequently destabilize So, these only term strengthens addition, we found good linear correlations between strength potentials calculated expansion.