Supramolecular Organization of 4-Hydroxy-2-Quinolone Derivatives

C. G. POZZI; G. PUNTE; A. E. GOETA; A.C. FANTONI; J. C. AUTINO

Buenos Aires

Conferencia; - Third International Conference on Supramolecular Science & Technology. Organ-ized by The Global Supramolecular Chemistry Network (GSCN); 2002

The Global Supramolecular Chemistry Network

Here we present results from single crystal neutron diffraction  experiments on 3-ethoxycarbonyl-4-hydroxy-6-methoxymethyleneoxy-1-methyl-2-quinolone at 100K performed on the SXD instrument at ISIS. The aim was to get a good model to investigate the competitive influence of the intramolecular interactions and the different cohesive forces at play. The molecular arrangement within the crystal is analyzed with the aid of ab  initio theoretical calculations of the isolated molecule at the HF/6-31G**  level. Charges were determined using the MKS scheme.