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...

Descripción completa

Detalles Bibliográficos
Autores principales: Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
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: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 todo:paper_10895639_v121_n15_p2960_Giribet
record_format dspace
spelling todo:paper_10895639_v121_n15_p2960_Giribet2023-10-03T16:04:52Z 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, C.G. Ruiz De Azúa, M.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, C.G.
Ruiz De Azúa, M.C.
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.
format JOUR
author Giribet, C.G.
Ruiz De Azúa, M.C.
author_facet Giribet, C.G.
Ruiz De Azúa, M.C.
author_sort Giribet, C.G.
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
url http://hdl.handle.net/20.500.12110/paper_10895639_v121_n15_p2960_Giribet
work_keys_str_mv AT giribetcg ipppcloppaanalysisoftheinfluenceofthemethylationonthepotentialenergyandthemolecularpolarizabilityofthehydrogenbondsinthecytosineguaninebasepair
AT ruizdeazuamc ipppcloppaanalysisoftheinfluenceofthemethylationonthepotentialenergyandthemolecularpolarizabilityofthehydrogenbondsinthecytosineguaninebasepair
_version_ 1807319935008899072

Ejemplares similares