کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419371 1506983 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional studies on the reagents Me3AsX2 (where X = F, Cl, Br and I) in the gas phase and in solution
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Density functional studies on the reagents Me3AsX2 (where X = F, Cl, Br and I) in the gas phase and in solution
چکیده انگلیسی
The three representative solvents cyclohexane, dichloromethane and water were modelled using the Polarized Continuum Model (PCM). The most stable gas-phase structure is TR for all X apart from X = I where TR ≈ CT. The TR structure is the most stable for all three solvents modelled except when X = I, when TR ≈ CT for solvents with low relative permittivity. The CT structure is favoured in this case as the relative permittivity increases.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 774, Issues 1–3, 6 November 2006, Pages 89-94
نویسندگان
, ,