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A study of the intermolecular interactions of tolmetin/N-acetyl-L-tyrosine ethyl ester complex.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2009-02-03)
Antonio Tito, Claudia Jimenez-Lopez, Agnieszka Kowalska, Stanisław Wysocki
ABSTRACT

The formation of tolmetin/N-acetyl-l-tyrosine ethyl ester (ATEE) complex has been reported by means of both theoretical and experimental studies, including quantum mechanical calculations as well as UV-vis absorption, fluorescence and time-resolved spectroscopy measurements. It has been found that the fluorescence of ATEE is quenched due to the formation of a non-fluorescent complex between ATEE and tolmetin in the ground state. The geometrical parameters of ATEE/tolmetin complex have been determined with the use of the DFT method applying the B3LYP correlation-exchange functional and 6-31G(d) basis set. The results of experiments indicated the static ATEE quenching by tolmetin. Additionally, the experimental and theoretically predicted Gibbs free energy of complexation has been calculated.