کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7806936 | 1501648 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp)2(p-TS)2]) from decomposition of tosylhydrazone
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
(3-ptp) and (p-TS) compounds are formed by decomposition of the tosylhydrazone ligand (LH). A mechanism for the decomposition of tosylhydrazone is proposed. The compounds formed by the decomposition coordinated to Cu(II) and its octahedral complex is formed. The single-crystal X-ray structure of the [Cu(3-ptp)2(p-TS)2] complex is reported by X-ray diffraction method and it is characterized by 1H NMR technique. The [Cu(3-ptp)2(p-TS)2] complex is monoclinic crystal system and P 21 space group and contains two molecules in the unit cell (Zâ¯=â¯2, aâ¯=â¯8.09750(10) Ã
, bâ¯=â¯24.1689(4) Ã
, câ¯=â¯8.9547(2) Ã
, βâ¯=â¯98.4070(10)°). In addition to the experimental X-ray analysis of the complex, the molecular structure of the complex was studied theoretically by using DFT of the computational chemistry methods. The complex is optimized with the B3LYP/6-31G method. In addition, molecular electrostatic potential mapping and the global reactivity parameters were obtained and the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine was investigated by using the ECT (electrophilicity-based charge transfer) method and ÎN (charge transfer). Hirshfeld surface of Cu(II) complex was investigated and the interaction energies between the molecules participating in the CHâ¯O interactions in the complex structure were calculated by CE-HF energy model, and the energy values were found to be â212.01 and â73.07â¯kJâ¯molâ1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1169, 5 October 2018, Pages 59-67
Journal: Journal of Molecular Structure - Volume 1169, 5 October 2018, Pages 59-67
نویسندگان
Murat Ãınarlı, ÃiÄdem Yüksektepe Ataol, Murat TaÅ, Hümeyra Bati,