دانلود گزارش کارورزی و کار آموزی

چکیده : 

A mixed implicit–explicit solvation approach has been used to calculate absolute aqueous pKa values for a

range of phenols using the economical and ubiquitous B3LYP/6-31+G model. Judicious positioning of two

water molecules around the phenol OH group and around the phenoxide O group, along with use of a simple

PCM implicit solvation model gives a good agreement between calculated and experimental values for

phenol acidity; this agreement is improved if a small (1.40 kcal mol1) correction factor is applied. This

approach offers a simple, rapid, and cost-efficient means of estimating aqueous pKa values for phenols.