کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5161131 | 1501676 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction
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
![عکس صفحه اول مقاله: Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction](/preview/png/5161131.png)
چکیده انگلیسی
The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1141, 5 August 2017, Pages 451-456
Journal: Journal of Molecular Structure - Volume 1141, 5 August 2017, Pages 451-456
نویسندگان
Tayeb Aissaoui, Yacine Benguerba, Inas M. AlNashef,