کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419327 1506999 2006 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids
چکیده انگلیسی
This work presents calculated values of the pKa for a series of carboxylic acids spanning a wide range of acidities, using quantum mechanical treatment of solute electronic structure in conjunction with a dielectric continuum model for solvation. The calculations are carried out using 3rd order Møller-Plesset perturbation theory. Solute-solvent interactions have been taken into account by employing the polarizable continuum model (PCM). The calculated pKa values are in significantly better agreement with experimental data for the majority of the acids studied than other recently published results. The mean absolute deviation of the calculated pKa values is 0.68 in pKa units, for the carboxylic acids considered.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2–3, 31 January 2006, Pages 275-278
نویسندگان
, , , , ,