Solvent effect on proton transfer in the complexes of N,N-dimethylformamide with sulfuric and phosphoric acid: A DFT investigation
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- 作者：Irina V. Fedorova ; fiv_ira@mail.ru" class="auth_mail" title="E-mail the corresponding author ; Michael A. Krestyaninov ; Michael G. Kiselev ; Lyubov P. Safonova
- 关键词：Hydrogen bonds ; Proton transfer ; Phosphoric acid ; Sulfuric acid ; N ; N-dimethylformamide ; DFT calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：1106
- 期：Complete
- 页码：424-429
- 全文大小：806 K
文摘
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An ab initio study of the proton transfer reaction is performed.
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The gas phase PES has two potential wells only for (H2SO4)2–DMF.
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In the DMF the proton transfer occurs for all complexes.
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The solvent effect favors a formation of ionic pairs.