Rudjer Boskovic Institute


Rudjer Boskovic Institute

Quantum Organic Chemistry Group

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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


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Last Modified: March 20, 2003