个人简介
Sept 1994 - May 1998 Chemistry studies
National Technical University of Ukraine "KPI", Kiev, Ukraine
Sep 1998 - Feb 2000 Diploma thesis
Dept. of Organic Chemistry “DFT and ab initio study of alkane activation” with Prof. Andrey A. Fokin
Mar 2000 - Aug 2004 PhD student
Technical University of Eindhoven, Eindhoven, The Netherlands
Mar 2000 - Aug 2003 PhD. Student
National Technical University of Ukraine “KPI”, Kiev, Ukraine "Quantum-chemical study of alkane activation with electrophiles" with Prof. Andrey A. Fokin
Sept 2004 - Feb 2005 Assistant Professor
Department of Organic Chemistry, National Technical University of Ukraine “KPI”, Kiev, Ukraine
Mar 2005 - Dec 2006 Alexander von Humbold Fellow
with Prof. Tim Clark, Computer Chemistry Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
Jan 2007 - Dec 2011 PostDoctoral Reseracher
with Prof. Tim Clark, Computer Chemistry Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
Since Jan 2012 Habilitand/Group leader
Computer Chemistry Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany
研究领域
My research centers on the application of computational chemistry to various problems in the fields of physical, organic and bioorganic chemistry. Computational chemistry has become an indispensable tool that is nowadays commonly used together with state-of-the-art experimental techniques. It can be applied successfully to study mechanisms of reactions, to gain an insight into the structures and properties of sometimes-elusive species that cannot be detected by experimental methods, to predict new compounds - to name but a few areas.
Two fullerenes close to each other that have trapped an electron which now forms a bond (large, central red blob) between the two, CASSCF(5,4)/ANO-L-VDZ. JACS, 2014
1. Metalloporphyrins as model systems in physical and bio(in)organic chemistry, and challenges for computational methods. Mechanistic studies.
Metalloporphyrins were formed early in the history of the prebiotic earth and played an important role in, for instance, catalyzing the disproportionation of hydrogen peroxide. Naturally occurring metalloporphyrins are among the most important prosthetic groups for oxygen storage and transfer, metabolism, photosynthesis, and many other redox reactions and small-molecule storage and transport purposes in biological systems. Synthetic porphyrins have been used extensively as model systems for investigating the complex biological functions of natural porphyrin-containing systems. It is thus very important, but also challenging, to understand and predict/reproduce binding energies, geometries and properties for such systems reliably by quantum-chemical calculations. Additionally, the accuracy of such calculations serves as a good benchmark for modelling analogous bioinorganic processes.
Many studies have discussed the performance of various DFT functionals for metalloporphyrins. Generally, it is agreed that Complete Active Space SCF calculations with a second order perturbational correction for dynamic correlation (CASPT2) are more consistently accurate than any DFT functionals. It is also necessary to use large basis sets, since expanding the basis set, and thus the active space, in a reference function provides a better description of each state. Secondly, relativistic corrections should be taken into account because several states may exist in a small energy range, so that effects that can be neglected for other systems must be considered explicitly. Finally, the effect of geometry must be considered because the spin multiplicity of the molecule can be very sensitive to the structure. The interaction of small molecules such as O2, NO and CO with hemoglobin and myoglobin play a central role in living cells and is important for the respiration and regulation processes. It is thus very important and challenging to understand and predict/reproduce binding energies of these ligands reliably by quantum-chemical calculations. Additionally, the accuracy of such calculations serves as a good benchmark for the modeling of similar bioinorganic processes. (;)
2. Application of metalloporphyrins and related compounds for Electronic Devices
Photoinduced electron transfer (ET) in electron donor–acceptor conjugates has recently attracted much interest. A major goal of this research is to develop artificial photosynthetic systems that mimic the light-energy conversion processes of natural photosynthesis. The combination of porphyrins and fullerenes as donors and acceptors, respectively, has allowed the rates and efficiencies of charge separation to be maximized while simultaneously minimizing the rates of charge recombination. Control over the electron donor–acceptor geometry has thereby evolved as the most versatile way to improve the efficiency of photoinduced electron transfer. Hence, this part of the thesis is devoted to investigation of donors (fullerenes, fullerenes with metal, other hydrocarbons) and acceptors (porphyrins, porphyrins with linkers); acceptor interaction with the surface (in solar cells) and, finally, acceptor interaction with red-ox couple (I3–/I–, solar cells).
3. Synthesis and reactivity of trishomocubane hydrocarbons
近期论文
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Harald Lanig, Christof M. Jäger, Tatyana Shubina Journal of Molecular Modeling 21 (2015) ; A topical collection on the occasion of Tim Clark’s 65th birthday; Editorial link
Hammer, Natalie; Shubina, Tatyana; Gisselbrecht, Jean-Paul; Hampel, Frank; Kivala, Mila J. Org. Chem. 80 (2015) 2418–2424; Synthesis and Properties of Arylvinylidene-Bridged Triphenylamine; link
Gaidai, A.; Onishchenko, E.; Shubina, T.; Levandovskiy, I Russian Journal of Organic Chemistry 50 (2014) 1840; Alternative synthesis of D-trishomocubane analogs of rimantadine and adapromine.; link
Fritsch, Nico; Wick, Christian; Waidmann, Thomas; Dral, Pavlo; Tucher, Johannes; Heinemann, Frank; Shubina, Tatyana; Clark, Timothy; Burzlaff, Nicolai Inorg. Chem. 53 (2014) 12305–12314; Multiply bonded metal(II) acetate (Rh, Ru, Mo) complexes with the trans-1,2-bis(N-methylimidazol-2-yl)ethylene ligand; link
Oliver Troeppner, Rainer Lippert, Tatyana E. Shubina, Achim Zahl, Norbert Jux, Ivana Ivanović-Burmazović Angew. Chem. Int. Ed. 53 (2014) 11452 –11457; Reverse Spin-Crossover and High-Pressure Kinetics of the Heme Iron Center Relevant for the Operation of Heme Proteins under Deep-Sea Conditions; link
Sebastian Feihl, Rubén D. Costa, Wolfgang Brenner, Johannes T. Margraf,Rubén Casillas, Oliver Langmar, Anne Browa, Tatyana E. Shubina, Timothy Clark, Norbert Jux, and Dirk M. Guldi Chem. Comm. 50 (2014) 11339-11342; Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells; link
Tatyana E. Shubina, Dmitry I. Sharapa, Christina Schubert, Dirk Zahn, Marcus Halik, Paul A. Keller, Stephen G. Pyne, Sreenu Jennepalli, Dirk M. Guldi, and Timothy Clark J. Am. Chem. Soc. 136 (31) (2014) 10890–10893; Fullerene van der Waals Oligomers as Electron Traps; link
L. Rohwer, C. Höhn, J. Autschbach, W. Bauer,F. W. Heinemann, S. H. Torrell, I. Keller,T. E. Shubina, J. Steffen, U. Zenneck Chemistry - A European Journal 20 (2014) 5708–5720; Optically Active Tetra-tert-butyl-P5-deltacyclene Epimers: Preparation, Spectroscopy, Dynamic Equilibriums, H-D Exchange, and Transition Metal Complex Chemistry; link
Yemets, S.V., Shubina, T.E., Krasutsky, P.A. Organic and Biomolecular Chemistry 11 (17) (2013) 2891-2897 ; Electrophilic monoiodination of terminal alkenes; link
Dmitry I. Sharapa, Igor A. Levandovskiy, Tatyana E. Shubina Cur. Org. Chem. 16 (2012) 2640-2668 ; Axial D3-trishomocubane derivatives with potential: dreams or reality?; link
Tatyana E. Shubina, Matthias Freund, Sebastian Schenker, Timothy Clark, Svetlana B. Tsogoeva Beilstein J. Org. Chem. 8 (2012) 1485-1498; Synthesis and Evaluation of new Guanidine-Thiourea Organocatalyst for the nitro-Michael Reaction: Theoretical Studies on Mechanism and Enantioselectivity; link
Milos R. Filipovic, Jan Miljkovic, Thomas Nauser, Maksim Royzen, Katharina Klos, Tatyana E. Shubina, Willem Hendrik Koppenol, Stephen J. Lippard, and Ivana Ivanovic-Burmazovic JACS 134 (2012) 12016-12027; Chemical Characterization of the Smallest S-nitrosothiol, HSNO; Cellular Cross-talk of H2S and S-nitrosothiols ; link
Yang Li, Jie Xiao, Tatyana E. Shubina, Min Chen, Ziliang Shi, Martin Schmid, Hans-Peter Steinrück, J. Michael Gottfried, Nian Lin JACS 134 (14) (2012) 6401–6408; Coordination and Metalation Bifunctionality of Cu with 5,10,15,20-tetra(4-pyridyl)porphyrin: A Scanning Tunneling Microscopy and X-ray Photoelectron Spectroscopy Study; link
A.V. Gaidai, D.M. Volochnyuk, O.V. Shishkin, A.A. Fokin, I.A. Levandovskiy, T.E. Shubina Synthesis 44 (5) (2012) 810; D3-Trishomocubane-4-carboxylic Acid as a New Chiral Building Block: Synthesis and Absolute Configuration; link
M.R. Filipovic, J. Miljkovic, R. Chaurio, T. Shubina, M. Herrmann, I. Ivanovic-Burmazovic Biochemical Journal 441 (2012) 609-621; Chemical insight into physiological effects of H2S: reaction with peroxynitrite and formation of a new Nitric Oxide donor, sulfinyl nitrite; link
P.O. Dral, T.E. Shubina, A. Hirsch, T. Clark ChemPhysChem 12 (2011) 2581-2589; Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation; link
T.E. Shubina, A.A. Fokin Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5) (2011) 661-679; Hydrocarbon Radical Cations in the Gas Phase and in Solution; link
D.I. Sharapa, A.V. Gayday, A.G. Mitlenko, I.A. Levandovskiy, T.E. Shubina Eur. J. Org. Chem 13 (2011) 2554-2561; Convenient Road to 1-chloropentacycloundecanes: A Joint Experimental and Computational Investigation; link
I.A. Levandovskiy, D.I. Sharapa, T.V. Shamota, V.N. Rodionov, T.E. Shubina Future Medicinal Chemistry 3(2) (2011) 223-241; Conformationally Restricted GABA Analogs: From Rigid to Cage Hydrocarbons; link
T.E. Shubina Adv. Inorg. Chem. 62, Chapter 7 (2010) ISBN:9780123808745; Computational studies on properties, formation and complexation of M(II)-porphyrin; link
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