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Quantitative structure-spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds

Abstract:

We show that the Quantitative Structure-Property Relationships (QSPR) Theory is a valuable tool for the estimation of functional group spectral parameters that experimentalists usually measure by means of standard physicochemical techniques such as IR, NMR and X-ray Diffraction. Present approach is of practical importance when it is not possible to assign the spectral information with a sufficient degree of certainty. We generate 1497 Dragon theoretical descriptors for the characterization of molecular geometries of nearly forty novel 1,2,5-thiadiazole derivatives, coding various types of constitutional, topological, geometrical, electronic and lipophilic aspects of the structure. The simultaneous linear regression analyses on such numerical variables result in pbkp_redictive models that enable the estimation of missing or confusing spectral data. In addition to it, we also analyze the role of the spectral data as 3D-structural descriptors because such kind of empirical parameters is commonly measured in the laboratory and may be quite useful for organic chemists to easily build transparent and interpretable QSPR. © 2010 Elsevier B.V.