Computational prediction of relative group polarizabilities

• Earlier work has shown that molecular polarizabilities correlate well with the quantity V/(I) over bar (S,ave), where V is the volume of the molecule and (I) over bar (S,ave) is the average value of the local ionization energy on its surface. We now extend this to group polarizabilities; we computed V/(I) over bar (S,ave) for four common chemical groups (NO2, CH3, NH2, and OH) in a variety of molecules. The transferabilities of (I) over bar (S,ave), V, and V/(I) over bar (S,ave) are examined, as well as the correlation between V/(I) over bar (S,ave) and literature polarizabilities of CH3, NH2, and OH. This permits the value for NO2 to be predicted (alpha = 2.77 Angstrom(3)). The dependence of (I) over bar (S,ave), and therefore V/(I) over bar (S,ave), upon the remainder of the molecule is discussed.

Nyckelord

group polarizabilities

local ionization energies

volumes

local ionization energies

surface electrostatic potentials

long-range behavior

molecular polarizabilities

electric polarizabilities

dipole interaction

atoms

density

additivity

volume

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