Factors affecting the strengths of ?-hole electrostatic potentials
A ?-hole is a region of diminished electronic density on the extension of a covalent bond to an atom. A ?-hole often exhibits a positive electrostatic potential and thus can interact with negative sites. We have examined the dependence of ?-hole potentials upon the atom having the ?-hole and the remainder of the molecule. We demonstrate that both relative electron-attracting powers and relative polarizabilities need to be considered.
?-hole polarizabilities molecular surface electrostatic potentials trends in ?-hole potentials electronegativities charge capacities