کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591337 | 1507013 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Calculation of ionization constants of methylamines in aqueous solution
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Calculation of ionization constants of methylamines in aqueous solution Calculation of ionization constants of methylamines in aqueous solution](/preview/png/9591337.png)
چکیده انگلیسی
With the specific aim of calculating the ionization constants of ammonia and methylamines in aqueous solution we investigated the molecular conformations and solute-solvent interactions of the bases and their corresponding conjugate acids, applying the B3LYP/6-31+G(d) method with the Tomasi's model. Several ionization reactions and equilibria in protic solvents, which possess a high hydrogen-bond-acceptor capability, are proposed. It was considered that the solvation of the hydrogen, hydroxyl and ammonium ions occurs by means of intermolecular hydrogen bonds that involve one molecule of the ion and one molecule of water. The mentioned reactions and equilibria constituted the indispensable theoretical basis to calculate the ionization constants of the compounds. The agreement between the ionization constants calculated theoretically and the experimental values reported in the literature demonstrates the utility of the method here used. Furthermore, the agreement between the experimental and theoretically calculated values for the ionization constants of ammonia and methylamines provides solid support for the acid-base reactions proposed in this work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 197-202
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 197-202
نویسندگان
S.E. Blanco, F.H. Ferretti,