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

P. R. DUCHOWICZ; M. V. MIRÍFICO; M. F. ROZAS; J.A. CARAM; F. M. FERNÁNDEZ; E. A. CASTRO

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2011 vol. 105 p. 27 - 37

0169-7439

We show that the Quantitative Structure-Property Relationships (QSPR) theory is valuable tool for the estimation of functional group spectral parameters that experimentalists usually measure by means of standard physicochemicals techniques such as IR, NMR and X-ray Diffraction. Present approach as 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 analysis on such numerical variables result in predictive models that enable the estimation of missing or confusing spectral data. In addition to it, we also analized the role of the spectral data as 3D-structurl descriptors because such kind of empirical parameters are commonly mesuared in the laboratory and may be quiet useful for organic chemists to easily build transparent and interpretable QSPR.