Prediction of Microscopic Protonation Constants of Hematoxylin Vi a Computational M ethods

The a cid-base p roperties of polybasic molecules are usually characterized in ter ms of macroscopic prot onation constants, which are composites of the microscopic constants for the individual basic sites. Determination of microscopic protonation constants, in contr ast to macroscopic prot nation constants, is rela tively diffic ult (and in some cases even imposs ible). More recently, a simple methodology has been reported for theoretic al calculati on of microscopic protonation constants of polybasic molecules in solutio n [۱]. In latter methodology, a g eneral thermodynamic cycle has been proposed to calculate proton ation microconstants of polybasic molecules using calcul ated micro- ¨G values in aqueous. The proton ation micro constants for Hematox ylin have not been yet measured by experim ental techniques and in this work we have been calculated them theoretically.

کلیدواژه ها:

Hematoxylin ، DF T Study ، Proton microaffinity ، Proton macroaffinity