INQUIMAE 12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S
Autor/es:
E. BOTEK, C. GIRIBET, MARTÍN RUIZ DE AZÚA, R. MARTÍN NEGRI AND DELIA BERNIK
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
American Chemical Society
Referencias:
Año: 2008
ISSN:
1089-5639
Resumen:
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 estimated. 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. Keywords: linear response, semiempirical, phospholipid molecules, polarizability.linear response, semiempirical, phospholipid molecules, polarizability. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33
