Artículo

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" (2017) Journal of Physical Chemistry A. 121(15):2960-2970
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Abstract:

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.

Registro:

Documento: Artículo
Título: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
Autor:Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Facultad de Ciencias Exactas y Naturales, Departamento de Física, Universidad de Buenos Aires, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires (IFIBA), CONICET, Universidad de Buenos Aires, Buenos Aires, 1428, Argentina
Palabras clave: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
Año:2017
Volumen:121
Número:15
Página de inicio:2960
Página de fin:2970
DOI: http://dx.doi.org/10.1021/acs.jpca.6b10059
Handle:http://hdl.handle.net/20.500.12110/paper_10895639_v121_n15_p2960_Giribet
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:cytosine, 71-30-7; guanine, 69257-39-2, 73-40-5; Cytosine; Guanine
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v121_n15_p2960_Giribet

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Citas:

---------- APA ----------
Giribet, C.G. & Ruiz De Azúa, M.C. (2017) . 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. Journal of Physical Chemistry A, 121(15), 2960-2970.
http://dx.doi.org/10.1021/acs.jpca.6b10059
---------- CHICAGO ----------
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" . Journal of Physical Chemistry A 121, no. 15 (2017) : 2960-2970.
http://dx.doi.org/10.1021/acs.jpca.6b10059
---------- MLA ----------
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" . Journal of Physical Chemistry A, vol. 121, no. 15, 2017, pp. 2960-2970.
http://dx.doi.org/10.1021/acs.jpca.6b10059
---------- VANCOUVER ----------
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. J Phys Chem A. 2017;121(15):2960-2970.
http://dx.doi.org/10.1021/acs.jpca.6b10059