کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5408689 1506540 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Interaction energy of pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethyl sulphate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Interaction energy of pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethyl sulphate
چکیده انگلیسی


- Molecular interaction was studied using DFT theory.
- CHπ and ππ bonds dominate the interaction between pyrrole/pyridine and [EMIM][EtSO4]
- [EMIM][EtSO4] has a stronger interaction with pyrrole than with pyridine

In this work, the fundamental nature of the interaction between pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethylsulphate ([EMIM][EtSO4]) was investigated using DFT theory and was confirmed with the sigma profile analysis via Conductor-like Screening MOdel for Real Solvent (COSMO-RS) approach. Geometry optimization was performed at density functional theory with B3LYP functional, and 6-311 + G* basis set for individual species and complexes of neat [EMIM][EtSO4] with pyrrole/pyridine. Thereafter, the partial charges and interaction energy were derived. The amount of charge transfers in [EMIM][EtSO4] + pyrrole was found to be ~ 20% more than in [EMIM][EtSO4] + pyridine, indicating that CHπ interaction was stronger with pyrrole than with pyridine. The interaction energy for the complex [EMIM][EtSO4] + pyrrole was more negative than that of [EMIM][EtSO4] + pyridine, which implies that [EMIM][EtSO4] has a more favourable interaction with pyrrole than with pyridine.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 231, April 2017, Pages 56-63
نویسندگان
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