IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair

The IPPP-CLOPPA method is applied to investigate the influence of a methyl group on the energy of the hydrogen bonds and the potential energy curve of the bridge protons in model compounds, which mimic the methylated and unmethylated cytosine-guanine base pairs. On the same grounds, this influence o...

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Autores principales: Giribet, Claudia Gloria, Ruiz de Azúa, Martín César
Publicado: 2017
Materias:
Alkylation
Complexation
Molecular physics
Polarization
Positive ions
Potential energy
Delocalizations
Electronic mechanisms
Electronic systems
Intermolecular hydrogen bonds
Linear response
Molecular polarizabilities
Polarizabilities
Potential energy curves
Hydrogen bonds
cytosine
guanine
base pairing
chemistry
hydrogen bond
methylation
quantum theory
Base Pairing
Cytosine
Guanine
Hydrogen Bonding
Methylation
Quantum Theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n15_p2960_Giribet
http://hdl.handle.net/20.500.12110/paper_10895639_v121_n15_p2960_Giribet
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v121_n15_p2960_Giribet
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spelling paper:paper_10895639_v121_n15_p2960_Giribet2023-06-08T16:06:36Z IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair Giribet, Claudia Gloria Ruiz de Azúa, Martín César Alkylation Complexation Molecular physics Polarization Positive ions Potential energy Delocalizations Electronic mechanisms Electronic systems Intermolecular hydrogen bonds Linear response Molecular polarizabilities Polarizabilities Potential energy curves Hydrogen bonds cytosine guanine base pairing chemistry hydrogen bond methylation quantum theory Base Pairing Cytosine Guanine Hydrogen Bonding Methylation Quantum Theory The IPPP-CLOPPA method is applied to investigate the influence of a methyl group on the energy of the hydrogen bonds and the potential energy curve of the bridge protons in model compounds, which mimic the methylated and unmethylated cytosine-guanine base pairs. On the same grounds, this influence on the polarizability of the intermolecular hydrogen bonds of these compounds is also addressed, in order to determine whether this linear response property provides a significant proof of the electronic mechanisms that affect the stabilization of the hydrogen bonds. Results obtained show that the methyl electronic system delocalizes on the hydrogen bond region, and changes of these intermolecular hydrogen bonds are due to this effect of delocalization. © 2017 American Chemical Society. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n15_p2960_Giribet http://hdl.handle.net/20.500.12110/paper_10895639_v121_n15_p2960_Giribet
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Alkylation
Complexation
Molecular physics
Polarization
Positive ions
Potential energy
Delocalizations
Electronic mechanisms
Electronic systems
Intermolecular hydrogen bonds
Linear response
Molecular polarizabilities
Polarizabilities
Potential energy curves
Hydrogen bonds
cytosine
guanine
base pairing
chemistry
hydrogen bond
methylation
quantum theory
Base Pairing
Cytosine
Guanine
Hydrogen Bonding
Methylation
Quantum Theory
spellingShingle Alkylation
Complexation
Molecular physics
Polarization
Positive ions
Potential energy
Delocalizations
Electronic mechanisms
Electronic systems
Intermolecular hydrogen bonds
Linear response
Molecular polarizabilities
Polarizabilities
Potential energy curves
Hydrogen bonds
cytosine
guanine
base pairing
chemistry
hydrogen bond
methylation
quantum theory
Base Pairing
Cytosine
Guanine
Hydrogen Bonding
Methylation
Quantum Theory
Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
topic_facet Alkylation
Complexation
Molecular physics
Polarization
Positive ions
Potential energy
Delocalizations
Electronic mechanisms
Electronic systems
Intermolecular hydrogen bonds
Linear response
Molecular polarizabilities
Polarizabilities
Potential energy curves
Hydrogen bonds
cytosine
guanine
base pairing
chemistry
hydrogen bond
methylation
quantum theory
Base Pairing
Cytosine
Guanine
Hydrogen Bonding
Methylation
Quantum Theory
description The IPPP-CLOPPA method is applied to investigate the influence of a methyl group on the energy of the hydrogen bonds and the potential energy curve of the bridge protons in model compounds, which mimic the methylated and unmethylated cytosine-guanine base pairs. On the same grounds, this influence on the polarizability of the intermolecular hydrogen bonds of these compounds is also addressed, in order to determine whether this linear response property provides a significant proof of the electronic mechanisms that affect the stabilization of the hydrogen bonds. Results obtained show that the methyl electronic system delocalizes on the hydrogen bond region, and changes of these intermolecular hydrogen bonds are due to this effect of delocalization. © 2017 American Chemical Society.
author Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
author_facet Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
author_sort Giribet, Claudia Gloria
title IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
title_short IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
title_full IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
title_fullStr IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
title_full_unstemmed IPPP-CLOPPA Analysis of the Influence of the Methylation on the Potential Energy and the Molecular Polarizability of the Hydrogen Bonds in the Cytosine-Guanine Base Pair
title_sort ippp-cloppa analysis of the influence of the methylation on the potential energy and the molecular polarizability of the hydrogen bonds in the cytosine-guanine base pair
publishDate 2017
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n15_p2960_Giribet
http://hdl.handle.net/20.500.12110/paper_10895639_v121_n15_p2960_Giribet
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AT ruizdeazuamartincesar ipppcloppaanalysisoftheinfluenceofthemethylationonthepotentialenergyandthemolecularpolarizabilityofthehydrogenbondsinthecytosineguaninebasepair
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