A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (618 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
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Paper type: Journal Article,
Impact factor: 2.939, 5-year impact factor: 2.793
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881105398&partnerID=40&md5=94202b73abce1fbc9743eaa567b09271
Keywords: -Deoxyadenosine, 9-Methyladenine, Acetonitrile, Acetonitrile Derivative, Deoxyadenosine Derivative, Water, 9 Methyladenine, Drug Derivative, Analogs And Derivatives, Chemical Structure, Chemistry, Light, Quantum Theory, Spectrofluorometry, Article, Models, Molecular, Spectrometry, Fluorescence,
Affiliations:
*** IBB - CNR ***
CNRS, IRAMIS, Francis Perrin Laboratory, 91191 Gif-sur-Yvette, France
Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 WB, India
Instituto Biostrutture e Biommagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
References:
Not available.
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.939, 5-year impact factor: 2.793
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881105398&partnerID=40&md5=94202b73abce1fbc9743eaa567b09271
Keywords: -Deoxyadenosine, 9-Methyladenine, Acetonitrile, Acetonitrile Derivative, Deoxyadenosine Derivative, Water, 9 Methyladenine, Drug Derivative, Analogs And Derivatives, Chemical Structure, Chemistry, Light, Quantum Theory, Spectrofluorometry, Article, Models, Molecular, Spectrometry, Fluorescence,
Affiliations:
*** IBB - CNR ***
CNRS, IRAMIS, Francis Perrin Laboratory, 91191 Gif-sur-Yvette, France
Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 WB, India
Instituto Biostrutture e Biommagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
References:
Not available.
A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
The excited states of deoxyadenosine (dA) and 9-methyladenine (9Me-Ade) were studied in water and acetonitrile by a combination of steady-state and time-resolved spectroscopy and quantum chemical calculations. Femtosecond fluorescence upconversion experiments show that the decays of dA and 9Me-Ade after excitation at 267 nm are very similar, confirming that 9Me-Ade is a valid model for the calculations. The fluorescence decays can be described by an ultrafast component (<100 fs) and a slower one (≈ 300-500 fs); they are slightly slower in acetonitrile than in water. Time-dependent DFT calculations on 9Me-Ade, using PBE0 and M052X functionals and including both bulk and specific solvent effects, provide absorption and emission spectra in good agreement with experiments, giving a comprehensive description of the decay mechanism. It is shown that, in the Franck-Condon region, the lowest in energy state is the optically bright La state, with the Lb state situated about 2000 cm-1 higher. Both states are populated when excited at 267 nm, but the Lb state undergoes an ultrafast L b → La decay, too fast for our time-resolution (≈ 80 fs). This is confirmed by the experimentally observed fluorescence anisotropies, attaining values lower than 0.4 already at time zero. Consequently, the ensuing excited state relaxation mechanism can be described as the evolution along an almost barrierless path from the Franck-Condon region of the La potential energy surface towards a conical intersection with the ground state. This internal conversion mechanism proceeds without any significant involvement of any near-lying nπ* state. © 2013 The Royal Society of Chemistry and Owner Societies.
The excited states of deoxyadenosine (dA) and 9-methyladenine (9Me-Ade) were studied in water and acetonitrile by a combination of steady-state and time-resolved spectroscopy and quantum chemical calculations. Femtosecond fluorescence upconversion experiments show that the decays of dA and 9Me-Ade after excitation at 267 nm are very similar, confirming that 9Me-Ade is a valid model for the calculations. The fluorescence decays can be described by an ultrafast component (<100 fs) and a slower one (≈ 300-500 fs); they are slightly slower in acetonitrile than in water. Time-dependent DFT calculations on 9Me-Ade, using PBE0 and M052X functionals and including both bulk and specific solvent effects, provide absorption and emission spectra in good agreement with experiments, giving a comprehensive description of the decay mechanism. It is shown that, in the Franck-Condon region, the lowest in energy state is the optically bright La state, with the Lb state situated about 2000 cm-1 higher. Both states are populated when excited at 267 nm, but the Lb state undergoes an ultrafast L b → La decay, too fast for our time-resolution (≈ 80 fs). This is confirmed by the experimentally observed fluorescence anisotropies, attaining values lower than 0.4 already at time zero. Consequently, the ensuing excited state relaxation mechanism can be described as the evolution along an almost barrierless path from the Franck-Condon region of the La potential energy surface towards a conical intersection with the ground state. This internal conversion mechanism proceeds without any significant involvement of any near-lying nπ* state. © 2013 The Royal Society of Chemistry and Owner Societies.
A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
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A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
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View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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10 Records (9 excluding Abstracts).
Total impact factor: 42.761 (42.302 excluding Abstracts).
Total 5 year impact factor: 47.217 (46.565 excluding Abstracts).
Total impact factor: 42.761 (42.302 excluding Abstracts).
Total 5 year impact factor: 47.217 (46.565 excluding Abstracts).
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