Rudjer
Boskovic Institute
Quantum
Organic Chemistry Group
Our
work is focused mainly on the following topics:
1.
The gas phase acid-base chemistry, involving computational design of
superacids and superbases, the inter- and intramolecular H-bonding
and the proton transfer reactions. Extension to solutions is in
progress.
2.
Interpretational quantum chemistry aiming at a description and
rationalization of molecular properties and chemical reactivity in
simple, but physically sound concept and models. Some recent examples
encompass interpretation of both Brønsted and Lewis acidity
and basicity by the trichotomy and more recently dichotomy formulas.
Beautiful additivity formulas reproducing the electron correlation
energies of 2D and 3D organic molecules are found lately.
3.
Tailoring of planar extended pi-system which can serve as organic
conductors is under way. It appears that there are realatively simple
organic compounds exhibiting extremely low HOMO-LUMO gap.They are
good candidates for molecular wires. Extension to nanostructures is
possible.
Group
Leader: Zvonimir
B. Maksic
Independent Project
Leader: David
M. Smith
Feedback:
webadmin@spider.irb.hr
Last
Modified: March 20, 2003
