مجلة الاطروحة العلمية المحكمة الاطروحه للنشر العلمي
دراسة العوامل الفيزيائية المؤثرة على ثوابت الامتزاز لبعض المشتقات الفينولية على سطح الكاربون
م.د. محمد ذياب خليف البعلاوي
قسم الكيمياء وتلوث البيئة البحرية / مركز علوم البحار / جامعة البصرة
ABSTRACT
In this study used five Phenolic compounds are (Phenol ,2-Chloro Phenol ,4-Chloro Phenol, 2,4-Chloro phenol, 2,4,6-Tri-Chloro Phenol). These compounds have been practically studied in calculating the adsorption constant. Gammes program has been used to calculate the physical factors by using two methods HF and DFT with water presence. We found good correlations between the physical factors as HOMO, LUMO, Hardness ,Chemical potential, Electrophlicety, kinetic energy, Solubility and Dissociation constant and Charge on effective atoms such as C1 and O7 with adsorption constant. The use of the multiple correlation with adsorption constant gives a very good relationships reflecting a paralleling between practically and theoretical results to a degree more than( R2=0.98)