کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417128 | 1506912 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Gas phase and solution state stability of complexes Lâ¦M, where M = Cu2+, Ni2+, or Zn2+ and L = RâC(O)NHOH (R = H, NH2, CH3, CF3, or Phenyl)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structure and gas-phase metal affinities (MÂ =Â Cu2+, Ni2+, and Zn2+) of formohydroxamic acid derivatives R-C(O)NHOH (RÂ =Â H, NH2, CH3, CF3 and Phenyl) were studied using the B3LYP/6-311+G(d,p) method of DFT theory. In order to evaluate the conformational behavior of these systems in water, we carried out CPCM-SCRF optimization calculations at the B3LYP/6-311+G(d,p) levels of theory. The obtained optimized geometries and interaction affinities of the gas and solution phase were compared. The following order of stability was found for ionic complexes of the transition metals: Cu2+Â >Â Ni(t)2+Â >Â Zn2+. The same stability order would be expected according to the Irving-Williams order of stability constants. The high-spin complexes of the Ni2+ were more stable than the low-spin complexes. The solvent effect reduced the observed relative stability of individual metallic complexes of substituted hydroxamic acids.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 137-143
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 137-143
نویسندگان
Július Å ille, Martin Å ramko, VladimÃr Garaj, Milan Remko,