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 calc...

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Detalles Bibliográficos
Autores principales:	Botek, E., Giribet, C., De Azua, M.R., Negri, R.M., Bernik, D.
Formato:	JOUR
Materias:	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
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10895639_v112_n30_p6992_Botek
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10895639_v112_n30_p6992_Botek
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spelling	todo:paper_10895639_v112_n30_p6992_Botek2023-10-03T16:04:36Z Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest Botek, E. Giribet, C. De Azua, M.R. Negri, R.M. Bernik, D. 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 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. Fil:Botek, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Negri, R.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bernik, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v112_n30_p6992_Botek
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 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
topic_facet	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
description	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.
format	JOUR
author	Botek, E. Giribet, C. De Azua, M.R. Negri, R.M. Bernik, D.
author_facet	Botek, E. Giribet, C. De Azua, M.R. Negri, R.M. Bernik, D.
author_sort	Botek, E.
title	Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
title_short	Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
title_full	Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
title_fullStr	Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
title_full_unstemmed	Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest
title_sort	evaluation of the molecular polarizability using the ippp-cloppa-indo/s method. application to molecules of biological interest
url	http://hdl.handle.net/20.500.12110/paper_10895639_v112_n30_p6992_Botek
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Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest

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