کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417926 1506941 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The acidity of analogous ammonium cations: A description of the solvent effect through the attainment of hydration clusters using the AGOA methodology
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The acidity of analogous ammonium cations: A description of the solvent effect through the attainment of hydration clusters using the AGOA methodology
چکیده انگلیسی
The optimized geometries of ethylaminium (1), ethyldiaminium (2), n-butylaminium (3) and tri-ethylaminium (4) cations were calculated using the B3LYP/6-311++G(d,p) theoretical level. Subsequently, the hydration clusters of these structures were explored using the AGOA methodology. Analysing the molecular electrostatic potential of the solute and using the TIP4P model to orient the water molecules around the ammonium cations, systematic increases were observed in hydration energy, from 1 to 4. This result does not correlate with the experimental acidity of 1-4, suggesting that the AGOA methodology is not efficient in modelling cationic structures in an aqueous medium. The AGOA hydration clusters were, therefore, re-optimized (AGOA-OPT) using the B3LYP/6-311++G (d,p) theoretical level. This new AGOA-OPT procedure revealed the hydration energy of the 1, 2, 3 and 4 cations to be in accordance with the experimental acidity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 860, Issues 1–3, 15 July 2008, Pages 13-17
نویسندگان
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