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Abstract:

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. © 2008 American Chemical Society.

Registro:

Documento: Artículo
Título:Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
Autor:Botek, E.; Giribet, C.; De Azua, M.R.; Negri, R.M.; Bernik, D.
Filiación:Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria (1428), Buenos Aires, Argentina
Instituto de Química-Física de Materiales, Medio Ambiente y Energía, Ciudad Universitaria (1428), Buenos Aires, Argentina
Palabras clave:Arsenic compounds; Charge transfer; Chemical bonds; Chlorine compounds; Hydrocarbons; Ion exchange; Molecular orbitals; Organic compounds; Quantum chemistry; Supramolecular chemistry; Hydrocarbon chains; Hyper-polarizability; Localized molecular orbitals; Molecular polarizability; Polar head; Presence of water; Molecules; phospholipid; article; chemical model; chemistry; fluorescence polarization; macromolecule; mathematics; molecular biology; Fluorescence Polarization; Macromolecular Substances; Mathematics; Models, Chemical; Molecular Biology; Phospholipids
Año:2008
Volumen:112
Número:30
Página de inicio:6992
Página de fin:6998
DOI: http://dx.doi.org/10.1021/jp711620m
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:Macromolecular Substances; Phospholipids
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v112_n30_p6992_Botek

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Citas:

---------- APA ----------
Botek, E., Giribet, C., De Azua, M.R., Negri, R.M. & Bernik, D. (2008) . Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest. Journal of Physical Chemistry A, 112(30), 6992-6998.
http://dx.doi.org/10.1021/jp711620m
---------- CHICAGO ----------
Botek, E., Giribet, C., De Azua, M.R., Negri, R.M., Bernik, D. "Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest" . Journal of Physical Chemistry A 112, no. 30 (2008) : 6992-6998.
http://dx.doi.org/10.1021/jp711620m
---------- MLA ----------
Botek, E., Giribet, C., De Azua, M.R., Negri, R.M., Bernik, D. "Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest" . Journal of Physical Chemistry A, vol. 112, no. 30, 2008, pp. 6992-6998.
http://dx.doi.org/10.1021/jp711620m
---------- VANCOUVER ----------
Botek, E., Giribet, C., De Azua, M.R., Negri, R.M., Bernik, D. Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest. J Phys Chem A. 2008;112(30):6992-6998.
http://dx.doi.org/10.1021/jp711620m