الفهرس 
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Abstract
This study is devoted to the integration of optical spectroscopy into computational chemistry methods for quality and efficacy assurance of drugs bearing active methylene groups incorporated in various chemical environments being adjacent to carbonyl/sulfoxide/sulfone functional group. The developed methods detailed in this thesis build upon previous successes in our laboratories based on the adaptation/extension of the interaction between active methylene containing drugs with N1- methylnicotinamide iodide (NMNI) to yield highly fluorescent products, the fluorescence intensity of which is directly proportional to the concentration of the analyte. These successful adaptions and/or extensions provided solutions to numerous difficulties and shortcomings that certain compendial, regulatory, quality assurance, toxicological, forensic and clinical practices encounter. However, these successes stopped short of providing an unequivocal rationale for the structure of the generated fluorophore. Accordingly, 2 model fluorophores obtained from the reaction between N1-methylnicotinamide iodide (NMNI) and acetone/acetophenone were synthesied, isolated, identified and characterized as 2,7-naphthyridine derivatives via initial attack at C4 of NMNI prior to cyclizationation rather than their 1,6-naphthyridine isomers which would have been obtained if the initial attack did take place at C2 of NMNI. This assignment is based on experimental, spectral and computational studies. The calculated Gibbs free energy values for acetone, acetophenone and their fluorescent products support this conclusion. Further, the energetics pertaining to the relative ease of proton abstraction from several model active methylene containing compounds were computed and correlated with the observed experimental data.