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    STUDIA CHEMIA - Issue no. 4 / 2012  
         
  Article:   QSPR STUDY ON THE CHROMATOGRAPHIC BEHAVIOR OF A SET OF THIAZOLE DERIVATIVES BY AUTO-CORRELATION ANALYSIS.

Authors:  .
 
       
         
  Abstract:  

A set of twenty six thiazole derivatives, synthesized in our laboratory and measured for chromatographic retention was submitted to a QSPR study by auto-correlation analysis on the hypermolecule model. As predictor variables, mass fragments, Cluj indices and the HOMO energy, computed at the Hartree-Fock level of theory, are used. Several QSPR models were derived while the leave-one-out procedure was used to evaluate the predictive ability of the main model.

Key words: thiazoles, hypermolecules, QSPR, topological descriptors

 
         
     
         
         
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