کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7808984 | 1501663 | 2018 | 29 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study](/preview/png/7808984.png)
چکیده انگلیسی
The calculations were performed using the density functional theory (DFT) at the PW91/TZP level. The nature of the nickel-ligand bonding in these low-spin complexes and ofthegeneral formulaNi [Ln]2 (n = 1-9), was analyzed. The contributions of electrostatic and covalent interactions to the Ni-Ln bonds are estimated by analyzing the energy decomposition. The covalent bond follows the Dewar-Chatt-Ducanson model; the explanation is provided by the orbital pattern highlighting the electronic donation-retrodonation. The AIM analysis, by means of the electronic density values, confirms the presence of weak intramolecular hydrogen interactions. The absence of the biological activity in the two complexes, Ni [L5]2 and Ni [L9]2, can be correlated to a geometric descriptor quantified by the topological distortion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1154, 15 February 2018, Pages 19-26
Journal: Journal of Molecular Structure - Volume 1154, 15 February 2018, Pages 19-26
نویسندگان
Wahiba Boussebbat, Ali Ounissi, Yang Farina, Nadia Ouddai,