کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
576987 | 1453091 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparative study of Eâ¯N (E = Se/Te) intramolecular interactions in organochalcogen compounds using density functional theory
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The intramolecular Eâ¯N (E = Se, Te) interactions between the selenium (and tellurium) and the nitrogen atom in four series of o-substituted organochalcogen compounds have been analyzed using density functional theory. The nature and the strength of this interactions and their dependence on substituents and the rigidity are predicted using B3LYP/6-31G(d)/LanL2DZ method. The strength of these Eâ¯N interactions are found to be dependent on the nature of EX (X = Cl, Br, I, SPh, CH2Ph; Ph: Phenyl) acceptor orbitals and follows the order I > Br > Cl > SPh > CH2Ph. The Natural Bond Orbital (NBO) analysis using DFT methods points to nNâÏEâX* electron delocalization as the key contributing factor toward Eâ¯N nonbonding interactions. Both NBO and AIM methods suggest that the intramolecular interaction in these compounds is dominantly covalent in nature. Studies on the effect of solvent on the Eâ¯N interactions show that polar solvent stabilizes these interactions by shortening the Eâ¯N distances.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 269, 30 March 2014, Pages 2-8
Journal: Journal of Hazardous Materials - Volume 269, 30 March 2014, Pages 2-8
نویسندگان
Arunashree Panda, Raghu Nath Behera,