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
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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
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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
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Volumen: | 112
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Número: | 30
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Página de inicio: | 6992
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Página de fin: | 6998
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DOI: |
http://dx.doi.org/10.1021/jp711620m |
Título revista: | Journal of Physical Chemistry A
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Título revista abreviado: | J Phys Chem A
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ISSN: | 10895639
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CODEN: | JPCAF
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CAS: | Macromolecular Substances; Phospholipids
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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