متن کامل ترجمه مقاله ISI در Elsevier در فایل word به فروش می رسد که ترجمه چکیده آن را به عنوان نمونه می توانید ملاحظه فرمایید. 19 صفحه ورد و 7 صفحه PDF به زبان اصلی IEF-PCM Calculations of Absolute pKa for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solutions Abstract Absolute (nonrelative) pKa calculations for substituted phenols were carried out in nonaqueous media, demonstrating the predictive power of the integral equation formalism PCM method with a mean unsigned error of 0.6 pKa units for DMSO and 0.7 pKa units for MeCN at the B3LYP/6-31 G** level of theory combined with the scaled B3LYP/6-311 G** gas-phase data. At the same time, the correlation between the calculated and experimental pKa values yielded the value of the linear regression slope very close to unity for both DMSO and MeCN. Computation of pKa of neutral acids in nonaqueous solutions with a reasonable precision obviously depends on carefully tuned cavities, optimized for nonaqueous solutions. The a ...
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