DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks
Visualitza/Obre
Cita com:
hdl:2117/90026
Tipus de documentArticle
Data publicació2012
Condicions d'accésAccés obert
Llevat que s'hi indiqui el contrari, els
continguts d'aquesta obra estan subjectes a la llicència de Creative Commons
:
Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
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.
CitacióZanuy, D., Aleman, C. DNA - Conducting polymer complexes: A computational study of the hydrogen bond between building blocks. "Journal of physical chemistry B", 2012, vol. 112, núm. 10, p. 3222-3230
ISSN1520-6106
Versió de l'editorhttp://pubs.acs.org/doi/abs/10.1021/jp711010t
Fitxers | Descripció | Mida | Format | Visualitza |
---|---|---|---|---|
Zanuy_Aleman_rev.pdf | versió postprint | 748,4Kb | Visualitza/Obre |