کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5409356 | 1393363 | 2016 | 30 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Li+ binding to fluorinated carbonate solvents studied by ab initio quantum chemical calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Li+ binding to fluorinated carbonate solvents studied by ab initio quantum chemical calculations Li+ binding to fluorinated carbonate solvents studied by ab initio quantum chemical calculations](/preview/png/5409356.png)
چکیده انگلیسی
Ab initio quantum-chemical calculations have been performed for fluorinated ethylene carbonate and fluorinated diethylcarbonate and their complexes with Li+ ion. Structures of complexes, binding energies and harmonic vibrational frequencies have been obtained in vacuum and in the PCM solvent. Calculated parameters suggest that fluorination of carbonates generally reduces strength of solvent-Li+ interactions. Frequencies of vibrational modes computed in the solvent agree well with available experimental IR data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 224, Part A, December 2016, Pages 452-459
Journal: Journal of Molecular Liquids - Volume 224, Part A, December 2016, Pages 452-459
نویسندگان
Andrzej Eilmes,