Laboratory of quantum chemistry
Grant Agreement No.: 14.Y26.31.0016
Theoretical modeling of multifunctional organoelement and coordination compounds and materials on their basis with controlled optical, electric and magnetic properties.
Name of the institution of higher learning:
Federal State Autonomous Educational Institution of Higher Professional Educational "Southern Federal University"
Fields of scientific research:
The main goal of the project are quantum-chemical studies and molecular design of new one-, two- and three-dimensional systems with tunable electric and magnetic properties with potential applications in molecular electronics, spintronics, and other modern fields of technology.
Scientific part of the project aims at development of ways to construct and to design new one-, two- and three-dimensional systems with desirable electric, magnetic, and spectral properties based on the stable molecular structural units.
Research of the one-dimensional systems will be focused on the linear chains of inorganic fluorides with tunable electric properties, polyacenes and their sandwich dimers, double and multi-decker mononuclear and binuclear sandwich derivatives of s- and d-metals with circulene ligands.
Research of the two-dimensional systems will be focused on polycyclic triangulene systems constructed out of carbon group elements, which could manifest ferromagnetic properties and which magnetic characteristics depend on the size and geometric structure of their building blocks.
Research of the three-dimensional systems will be focused on new allotropic forms of boron, carbon, aluminum, silicon and their mixed compositions, built around diamond crystal structures.
Functionalization of paramagnetic triangulene and polyacene systems with o-quinone groups would allow constructing dynamic materials on this basis. These materials are expected to feature magnetic and spectral properties, which could be tuned through valence tautomerism.
Such transition metal complexes may be used as molecular switchers, memory elements as well as spin qubits.
Boldyrev Alexander Ivanovich
Date of Birth: 19.12.1951
Citzenship: Russia, USA
Academic degree and title: Professor
Job Title: Utah State University
Field of scientific interests: Theoretical and Computational Chemistry
Professor Boldyrev developed concepts of superhalogens and superalkalis. Superhalogens are chemical species, which have a very high electron affinity, larger then halogen atoms. Superalkalies are chemical species, which have a very low first ionization potential, lower than alkali metals. These concepts were developed initially in early 80th and later were confirmed experimentally. These ideas continue to attract attention due potential application in hydrogen energetics. Last year the first article on superhalogens was cited 40 times and during first four months of this year it was cited 10 times.
His second advancement – is the concept of aromaticity and antiaromaticity in area of metal clusters. His first publication on this topic was published in Science magazine in 2001 and was cited more than 400 times.
Among his most recent advancements is the development of a new method for deciphering multi-center bonding – Adaptive Natural Density Partitioning method. This is an effective tool for understanding chemical bonding picture in organic and inorganic compounds. His first article published on this topic in 2008 was already cited more than 200 times