Relaxation processes in electronically excited states [Elektronische Ressource] : blue light receptors and related compounds / vorgelegt von Susanne Salzmann

Susan Warner

Sujets

• Biologie

Informations

• Publié par: heinrich-heine-universitat_dusseldorf
• Publié le: 01 janvier 2009
• Nombre de lectures: 17
• Langue: English
• Poids de l'ouvrage: 21 Mo

Extrait

Relaxation Processes in Electronically
Excited States: Blue-Light Receptors and
Related Compounds
Inaugural-Dissertation
zur
Erlangung des Doktorgrades der
Mathematisch-Naturwissenschaftlichen Fakult¨at
der Heinreich-Heine-Universit¨at Dusseldo¨ rf
vorgelegt von
Susanne Salzmann
aus Munchen¨
D¨usseldorf 2009Aus dem Institut fur¨ Theoretische Chemie und Computerchemie
der Heinreich-Heine-Universit¨at Dusseldo¨ rf
Gedruckt mit Genehmigung der
Referent: Prof. Dr. Christel M. Marian
Korreferent: Prof. Dr. Walter Thiel
Tag der mundlichen¨ Prufung:¨ 24.07.2009Dans la vie rien n’est a´ craindre, tout est ´a comprendre.
Marie CurieHiermit versichere ich, die hier vorgelegte Arbeit eigenst¨andig und ohne unerlaubte
Hilfe angefertigt zu haben. Die Dissertation wurde in der vorgelegten oder in ¨ahnlicher
Form noch bei keiner Institution eingereicht. Ich habe keine erfolglosen Promotionsver-
suche unternommen.
D¨ usseldorf, den
(Susanne Salzmann)List of papers included in the thesis
• Paper I
The photophysics of flavins: What makes the difference between gas phase and
aqueous solution?
Susanne Salzmann,J¨org Tatchen, and Christel M. Marian, J. Photochem.
Photobiol. A, 198 (2008) 221-231.
After an initial introduction to the calculations of the ISC rate constants by J. Tatchen,
I contributed all calculations and major parts of the discussion and conclusion.
• Paper II
Effects of protonation and deprotonation on the excitation energies of lumiflavin
Susanne Salzmann and Christel M. Marian, Chem. Phys. Lett., 463, (2008)
400-404.
All calculations and most of the discussion and conclusion were provided by me.
• Paper III
Photophysical properties of structurally and electronically modified flavin deriva-
tives determined by spectroscopy and theoretical calculations
Susanne Salzmann,V´ıctor Martinez-Junza, Bj¨orn Zorn, Silvia Braslavsky,
Madina Mansurova, Christel M. Marian, and Wolfgang Gartner,¨ J. Phys. Chem.,
submitted.
For this combined experimental and theoretical work, I contributed all calculations as
well as major parts of the discussion and conclusion.
• Paper IV
The photophysics of alloxazines: A quantum chemical investigation in vacuum
and solution
Susanne SalzmannandChristelM.Marian,Photochem. Photobiol. Sci. sub-
mitted.
For this paper, I provided all calculations and most of the discussion and conclusion.
• Paper V
Influence of the LOV domain on low-lying excited states of flavin: A combined
quantum-mechanics / molecular-mechanics investigation
Susanne Salzmann, Mario R. Silva-Junior, Walter Thiel, and Christel M. Mar-
ian, unpublished manuscript.
The setup of YtvA-LOV was taken from M. Silva-Junior, who also contributed an
initial introduction to and further supervision of the QM/MM calculations. My con-
tribution comprises conception and performance of the calculations, as well as major
parts of the discussion and conclusion.
• Paper VI
Excited states of thiophene: Ring opening as deactivation mechanism
Susanne Salzmann, Martin Kleinschmidt, Jorg¨ Tatchen, Rainer Weinkauf, and
Christel M. Marian, Phys. Chem. Chem. Phys., 10 (2008) 380-392.
The majority of the calculations for this publication have been carried out within theframework of my diploma thesis. During my time as a PhD student I continued with
additional calculations (i.e. CASPT2 results) and contributed parts to the paper text.
• Paper VII
Ultrafast dynamics in thiophene investigated by femtosecond pump probe photo-
electron spectroscopy and theory
Rainer Weinkauf, Leo Lehr, Edward W. Schlag, Susanne Salzmann, and Chris-
tel M. Marian, Phys. Chem. Chem. Phys., 10 (2008) 393-404.
The focus of this paper clearly lies on the experimental work. My contribution com-
prises the calculation and evaluation of the vertical ionization energies at different
geometries in order to support the interpretation of the fs pump-probe experiment.
• Paper VIII
Deactivation via ring opening: A quantum chemical study of the excited states of
furan and comparison to thiophene
Nemanja Gavrilov, Susanne Salzmann, and Christel M. Marian, Chem. Phys.,
349 (2008) 269-277.
This publication was done together with Nemanja Gavrilov a summer intern from Bel-
grade, who performed the calculations under my supervision. In addition I contributed
all presented calculations on thiophene as well as a good part of the text.
• Paper IX
UV excitation and radiationless deactivation of imidazole
Mario Barbatti, Hans Lischka, Susanne Salzmann, and Christel M. Marian J.
Chem. Phys., 130 (2009) 034305 (8 pages).
Inthispaper,mycontributioncomprisesthecalculationandanalysisoftheDFT/MRCI
energy profiles of the four reaction paths.
List of related papers not included in the thesis
• Paper X
Electronically excited states of tryptamine and its microhydrated complex
Michael Schmitt, Robert Brause, Christel M. Marian, Susanne Salzmann,and
W. Leo Meerts, J. Chem. Phys. 125 (2006) 124309 (10 pages).
• Paper XI
Photophysics of phenalenone: Quantum-mechanical investigation of singlet-trip-
let intersystem crossing
Martha C. Daza, Markus Doerr, Susanne Salzmann, Christel M. Marian, and
Walter Thiel Phys. Chem. Chem. Phys., 11 (2009) 1688-1696.