Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest.
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 has 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.
Botek
Edith
E
Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium. edith.botek@fundp.ac.be
Giribet
Claudia
C
Ruiz de Azúa
Martín
M
Martín Negri
Ricardo
R
Bernik
Delia
D
D005454:Fluorescence Polarization; D046911:Macromolecular Substances / Q000737:chemistry*; D008433:Mathematics; D008956:Models, Chemical; D008967:Molecular Biology; D010743:Phospholipids / Q000737:chemistry*
D046911:Macromolecular Substances; D010743:Phospholipids