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The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (43 views)

Picconi D, Barone V, Lami A, Santoro F, Improta R

Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.

Abstract
A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine in the gas phase is reported. TD-PBE0 calculations indicate that within a relevant region of the Sπ surface, connecting the Franck-Condon point with the planar and non-planar S π plateau, Sπ and Sn are almost isoenergetic and that a Sπ→Sn population transfer is therefore likely. This latter process has been studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Although providing slightly different quantitative indications, both approaches predict a very fast and effective Sπ→Sn population transfer: already at 50 fs the Sn state is significantly populated (20-40 %) and this population persists or even increases on a longer time scale. Walking the line: A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine (see picture) in the gas phase is reported. The process is studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Affiliations ▼
*** IBB - CNR Affiliation

CNR (Consiglio Nazionale Delle Ricerche), Istituto di Chimica Dei Composti, OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy

Details ▼
Impact factor: 3.412, 5-year impact factor: 3.553

Paper type: Journal Article,

Keywords: Computational Chemistry, Excited States, Gas-Phase Reactions, Nucleobases, Population Transfer, Thymine, Article, Chemical Structure, Quantum Theory, Thermodynamics, Models, Molecular,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-79959806506&partnerID=40&md5=7ccd848d33568dbfaa94717d2619a770

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* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (60 views)
Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 3.603 (3.603 excluding Abstracts and Conferences).
Total 5-year impact factor: 4.425 (4.425 excluding Abstracts and Conferences).



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