The objective is to apply the methods of quantum chemistry to the understanding of complexation, emission, and absorption properties of a new class of fluoroionophores with cation detecting abilities. The quantum chemistry investigations will contribute to unraveling the structure of the complexes, highlighting key factors for improved selectivity, as well as optimizing the detection-induced changes of the optical properties.
|Effective start/end date||1/09/04 → 31/08/05|
- cation detection
- crown ethers
- electronic-vibrational-magnetic spectroscopies
- time-dependent density functional theory