Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10358
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Varsano, Daniele | - |
dc.contributor.author | Felice, Rosa Di | - |
dc.contributor.author | Marques, Miguel A. L. | - |
dc.contributor.author | Rubio, Angel | - |
dc.date.accessioned | 2009-06-25T13:12:00Z | - |
dc.date.available | 2009-06-25T13:12:00Z | - |
dc.date.issued | 2006-04-13 | - |
dc.identifier.citation | The Journal of Physical Chemistry B. 110:14 (2006) 7129-7138 | en_US |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10358 | - |
dc.description.abstract | We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and experimental data and used to assess the accuracy of the method and the quality of the exchange-correlation functional. Our approach turns out to be a reliable tool to describe the response of the nucleobases. Furthermore, we analyze in detail the impact of hydrogen bonding and π-stacking in the calculated spectra for both Watson−Crick base pairs and Watson−Crick stacked assemblies. We show that the reduction of the UV absorption intensity (hypochromicity) for light polarized along the base-pair plane depends strongly on the type of interaction. For light polarized perpendicular to the basal plane, the hypochromicity effect is reduced, but another characteristic is found, namely a blue shift of the optical spectrum of the base-assembly compared to that of the isolated bases. The use of optical tools as fingerprints for the characterization of the structure (and type of interaction) is extensively discussed. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | A TDDFT Study of the Excited States of DNA Bases and Their Assemblies | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp056120g | - |
item.openairetype | article | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
A TDDFT Study of the Excited States of DNA Bases.pdf | 388.45 kB | Adobe PDF | View/Open |
SCOPUSTM
Citations
108
checked on Jul 1, 2024
WEB OF SCIENCETM
Citations
1
104
checked on Jul 2, 2024
Page view(s)
315
checked on Jul 16, 2024
Download(s)
372
checked on Jul 16, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.