MOLECULAR REACTIVITY PARAMETERS

Francisco José Santos LIMA, Roseane Maria de MELO, Ademir Oliveira da SILVA, Cláudio César de Medeiros BRAGA
2007 Periódico Tchê Química  
The distribution of charge partial depends critically of the geometry and of the environment chemical. The parameters of reactivity molecular evaluate the contribution relative of the charge of either atom in the molecule in relation the all too much elements present. The association of these parameters with the geometry of the molecules becomes useful in the evaluation of the reactivities of the substances and in the interpretation of yours respective properties physical-chemistries. In this
more » ... esent work, were developed arguments theoretical for the parameters of reactivity molecular (PRM), that were compared with properties physical-chemistries acquaintances of the solvents selected: water, ethanol, acetone, nitromethane and some solutions of these, because are strategic in the synthesis of compounds inorganic. Through of the program WebLab ViewerPro, were accomplished the modelling molecular, the determination of the angles, of the distance of bond and the calculation of charge partial. The values of the parameters generated by the evaluations of the charges partials, together with the geometry molecular, they provided the analisys qualitative of the possible places more reactive in the surface of the structures of the systems chemical that favour areas of potential interaction the level molecular.
doi:10.52571/ptq.v4.n07.2007.janeiro/1_pgs_7_15.pdf fatcat:qivxodwywjanna4ywaztjsnbbq