Computational prediction of relative group polarizabilities
2003 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 95, no 05-apr, 632-637 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2003. Vol. 95, no 05-apr, 632-637 p.
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
IdentifiersURN: urn:nbn:se:kth:diva-22910ISI: 000186143200031OAI: oai:DiVA.org:kth-22910DiVA: diva2:341608
QC 201005252010-08-102010-08-10Bibliographically approved