DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks

Ab initio quantum mechanical calculations at the MP2 level were used for an extensive study concerning the stability of hydrogen-bonded complexes formed by pyrrole and thiophene, which are the most common building blocks of conducting polymers, and DNA bases. Results indicated that very stable compl...

Descripción completa

Detalles Bibliográficos
Autores: Zanuy Gomara, David|||0000-0001-7704-2178, Alemán Llansó, Carlos|||0000-0003-4462-6075
Tipo de recurso: artículo
Fecha de publicación:2012
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/90026
Acceso en línea:https://hdl.handle.net/2117/90026
https://dx.doi.org/10.1021/jp711010t
Access Level:acceso abierto
Palabra clave:Conducting polymers
DNA
Polímers conductors
ADN
Àrees temàtiques de la UPC::Enginyeria química
id ES_91863f4adcc445a46fa44c52f4d2e688
oai_identifier_str oai:upcommons.upc.edu:2117/90026
network_acronym_str ES
network_name_str España
repository_id_str
spelling DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocksZanuy Gomara, David|||0000-0001-7704-2178Alemán Llansó, Carlos|||0000-0003-4462-6075Conducting polymersDNAPolímers conductorsADNÀrees temàtiques de la UPC::Enginyeria químicaAb initio quantum mechanical calculations at the MP2 level were used for an extensive study concerning the stability of hydrogen-bonded complexes formed by pyrrole and thiophene, which are the most common building blocks of conducting polymers, and DNA bases. Results indicated that very stable complexes were formed with pyrrole, which shows a clear tendency to form specific hydrogen-bonding interactions with nucleic acid bases. Furthermore, the strength of such interactions depends significantly on the base, growing in the following order: thymine < adenine ˜ cytosine < guanine. On the contrary, thiophene formed complexes stabilized by nonspecific interactions between the p-cloud of the ring and the N-H groups of the nucleic acid bases rather than specific hydrogen bonds. Overall, these results are fully consistent with experimental observations: polypyrrole is able not only to stabilize adducts with DNA but also to interact specifically, while the interactions of the latter with polythiophene and their derivatives are weaker and nonspecific. © 2008 American Chemical Society.Peer Reviewed20122012-01-0120162016-09-19journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/90026https://dx.doi.org/10.1021/jp711010treponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/900262026-05-27T15:37:01Z
dc.title.none.fl_str_mv DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
title DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
spellingShingle DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
Zanuy Gomara, David|||0000-0001-7704-2178
Conducting polymers
DNA
Polímers conductors
ADN
Àrees temàtiques de la UPC::Enginyeria química
title_short DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
title_full DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
title_fullStr DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
title_full_unstemmed DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
title_sort DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
dc.creator.none.fl_str_mv Zanuy Gomara, David|||0000-0001-7704-2178
Alemán Llansó, Carlos|||0000-0003-4462-6075
author Zanuy Gomara, David|||0000-0001-7704-2178
author_facet Zanuy Gomara, David|||0000-0001-7704-2178
Alemán Llansó, Carlos|||0000-0003-4462-6075
author_role author
author2 Alemán Llansó, Carlos|||0000-0003-4462-6075
author2_role author
dc.subject.none.fl_str_mv Conducting polymers
DNA
Polímers conductors
ADN
Àrees temàtiques de la UPC::Enginyeria química
topic Conducting polymers
DNA
Polímers conductors
ADN
Àrees temàtiques de la UPC::Enginyeria química
description Ab initio quantum mechanical calculations at the MP2 level were used for an extensive study concerning the stability of hydrogen-bonded complexes formed by pyrrole and thiophene, which are the most common building blocks of conducting polymers, and DNA bases. Results indicated that very stable complexes were formed with pyrrole, which shows a clear tendency to form specific hydrogen-bonding interactions with nucleic acid bases. Furthermore, the strength of such interactions depends significantly on the base, growing in the following order: thymine < adenine ˜ cytosine < guanine. On the contrary, thiophene formed complexes stabilized by nonspecific interactions between the p-cloud of the ring and the N-H groups of the nucleic acid bases rather than specific hydrogen bonds. Overall, these results are fully consistent with experimental observations: polypyrrole is able not only to stabilize adducts with DNA but also to interact specifically, while the interactions of the latter with polythiophene and their derivatives are weaker and nonspecific. © 2008 American Chemical Society.
publishDate 2012
dc.date.none.fl_str_mv 2012
2012-01-01
2016
2016-09-19
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/90026
https://dx.doi.org/10.1021/jp711010t
url https://hdl.handle.net/2117/90026
https://dx.doi.org/10.1021/jp711010t
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869413397206925312
score 15,300719

Similares en LA Referencia