Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest.

EDITH L. BOTEK; CLAUDIA G. GIRIBET; MARTÍN. C. RUIZ DE AZÚA; RICARDO M. NEGRI; DELIA BERNIK

JOURNAL OF PHYSICAL CHEMISTRY A

American Chemical Society

Año: 2008 vol. 112 p. 6992 - 6998

1089-5639

The IPPP-CLOPPA-INDO/S method is introduced to investigate the static molecular polarizability in macromolecules. As an example of application, the polarizability of phospholipidic compounds, with and without the presence of water molecules have been analized. The IPPP technique was employed to calculate the polarizability of the polar head and the hydrocarbon chains separately to analyze the feasibility of evaluating the total polarizability of the molecule by addition of these two projected results. INDO/S dipole moments of different fragments of the complex molecule were obtained by means of localized molecular orbitals in order to evaluate the charge transfer in the system.