کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419244 | 1506973 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives
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
Effects of chloride and hydroxide anions to the deprotonation properties of 1,3-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide), (L1H2) and 1,4-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide), (L2H2), were investigated using the density functional theory (DFT) calculations. Energetics, thermodynamic properties and equilibrium constants of deprotonation and complexation processes of both compounds in the presence and absence of chloride and hydroxide ions were computed at the B3LYP/6-31G(d) level with ZPVE corrections. Both complex systems with chloride ion, the [LH2·Cl]â and [LH2·Cl2]2â species show high stabilities and for the system with hydroxide ion, the hydrated-forms as [L(H2O)]2â and [L(H2O)2]2â species are dominant species.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 806, Issues 1â3, 31 March 2007, Pages 145-153
Journal: Journal of Molecular Structure: THEOCHEM - Volume 806, Issues 1â3, 31 March 2007, Pages 145-153
نویسندگان
Korakot Navakhun, Vithaya Ruangpornvisuti,