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Exploring concerted...
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Ai, Yuejie,1982-KTH,Teoretisk kemi och biologi
(författare)
Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies
- Artikel/kapitelEngelska2011
Förlag, utgivningsår, omfång ...
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2011-04-21
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Wiley,2011
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printrdacarrier
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LIBRIS-ID:oai:DiVA.org:kth-33578
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33578URI
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https://doi.org/10.1002/qua.22524DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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QC 20110520
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We have taken (dA)5, (dT)5, and (dA)5•(dT)5 as model systems to study concerted effects of base pairing and stacking on excited-state nature of DNA oligonucleotides using density functional theory (DFT) and time dependent DFTmethods. The spectroscopic states are determined to be of a partial A →A charge transfernature in the A•T oligonucleotides. The T → T charge-transfer transitionsproduce dark states, which are hidden in the energy region of the steady-stateabsorption spectra. This is different from the previous assignment that the T → Tcharge-transfer transition is responsible for a shoulder at the red side of the first strongabsorption band. The A →T charge-transfer states were predicted to have relativelyhigh energies in the A•T oligonucleotides. The present calculations predict that the T→A charge-transfer states are not involved in the spectra and excited-state dynamics ofthe A•T oligonucleotides. In addition, the influence of base pairing and stacking on thenature of the 1nΠ* and 1ΠΠ* states are discussed in detail.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Cui, Ganglong,1981-Beijing Normal University
(författare)
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Fang, QiuKTH,Teoretisk kemi och biologi(Swepub:kth)u13oc2hp
(författare)
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Fang, WeihaiBeijing Normal University
(författare)
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Luo, YiKTH,Teoretisk kemi och biologi(Swepub:kth)u126eitw
(författare)
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KTHTeoretisk kemi och biologi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:International Journal of Quantum Chemistry: Wiley111:10, s. 2366-23770020-76081097-461X
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