Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration.

Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration. Research Abstract Details 

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Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration. Abstract Text:

Electronic and vibrational gas phase spectra of 1-methylthymine (1MT) and 1-methyluracil (1MU) and their clusters with water are presented. Mass selective IR/UV double resonance spectra confirm the formation of pyrimidine-water clusters and are compared to calculated vibrational spectra obtained from ab initio calculations. In contrast to Y. He, C. Wu, W. Kong; J. Phys. Chem. A, 2004, 108, 94 we are able to detect 1MT/1MU and their water clusters via resonant two-photon delayed ionization under careful control of the applied water-vapor pressure. The long-living dark electronic state of 1MT and 1MU detected by delayed ionization, survives hydration and the photostability of 1MT/1MU cannot be attributed solely to hydration. Oxygen coexpansions and crossed-beam experiments indicate that the triplet state population is probably small compared to the (1)npi* and/or hot electronic ground state population. Ab initio theory shows that solvation of 1MT by water does not lead to a substantial modification of the electronic relaxation and quenching of the (1)npi* state. Relaxation pathways via (1)pipi*(1)-npi*(1) and (1)pipi *-S(0) conical intersections and barriers have been identified, but are not significantly altered by hydration.

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Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Chemphyschem : a European journal of chemical phys

VOLUME: 9

Page Numbers: 1570-7

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ISSN: 1439-7641

DAY: 4

MONTH: Aug

YEAR: 2008

Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration.

AFFILIATION: Institut für Physikalische Chemie und Elektrochemie 1, Heinrich-Heine Universität-Düsseldorf, 40225 Düsseldorf (Germany).

Country: Germany

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MEDLINETA: Chemphyschem

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