Curriculum Vitae (CV)

David A Potoyan

• First education received from Chkalov named school 2003
• Entered Yerevan State University (YSU),Yerevan , Armenia in 2003
• Received award for outstanding undergraduate Research at YSU in 2005
• Became a Stephan Ghambarian named fellow for research in Physical Chemistry
• Received “The Best Student-2006” award for research activities of the year
• At the moment is a 4ed year undergraduate at YSU and junior researcher at the chair of physical chemistry, YSU.

Presentations

“12^th International Congress of Quantum Chemistry”-ICQC2006 , Kyoto may 21-26, Japan 2006

Publications

Potoyan D.A., Gabrielian L.A. Markarian S.A Chem.Phys.Lett.2006(will be published)

Research Interests

Main Interests lie in the field of theoretical & computational chemistry and in molecular reaction dynamics and applications of statistical mechanics.

1. Theoretical chemistry

Includes both analytical and computational sides (ab initio DFT, Atom in molecule quantum topological theory of Richard Bader) which are used to investigate complex chemical and biological phenomena.

2. Molecular Reaction Dynamics

Development in Truhlar’s new variational transition state theory of molecular reaction rates.

Application of tools of conventional TST and elements of elementary chemical reaction dynamics in order to understand qualitative aspects of protein (Un) Folding.

3. Statistical Mechanics

Using basic tools of nonequilibrium statistical and quantum statistical mechanics in combination with Wolynes’s energy landscape model to understand complex phenomena of protein folding

Current research Activities

At the moment computing intra and intermolecular proton migration dynamics and investigating role of tunnel effect in H shift in typcal “aprotonic” solutes.

Ab initio and DFT computational study of alkylsulfoxides

Department of Chemistry, Yerevan State University, 375049 Yerevan, Armenia

D.A.Potoyan ,Gabrielian L.A.,Markarian S.A.

The aim of research is theoretical and computational investigation of dimethile sulfoxide (DMSO) and diethyl sulfoxide (DESO) enol forms and the mechanism of intra and intermolecular proton migration (H shift) in these systems. Similar questions arose in the papers of other researchers, who did some experimental and theoretical work but left many unanswered questions which we answer in present research. In current research work we have done precise ab initio(at the MP2 6-311++G(d) and UHF-ccPVQZ ) and hybrid DFT (B3LYP 6-311G++(2d,p)) quantum mechanical calculations of electronic structure of ground and transition states, calculated direct Born-Oppenheimer dynamics of proton migration and did reaction path calculation using Fukui’s IRC approach which allow us to make some qualitative conclusions about nature of reaction coordinate . Using Eckart symmetric potential we computed temperature dependence of transmission coefficient using modified version of Wigner’s equation which showed antiArrenius behavior of reaction(as expected) .Calculation of dynamic trajectories clearly showed direct molecular picture of proton migration from which we concluded about differences in proton mobility in DMSO and DESO.Also we constructed qualitative(coarse) Potential Energy surface for reaction of intermolecular proton migration in DMSO and did some qualitative conclusions. Our recent experimental studies on pure DESO and its solutions in various polar and non polar solvents had shown strong self associative structure of these systems via hydrogen bond so we also discussed enol formation which includes formation of dimmer forms of DMSO and DESO. Relying on our calculations we did some useful suggestions concerning differences in proton mobility of DMSO and DESO.