Tautomerization, acidity, basicity, and stability of cyanoform: a computational study
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- 作者：Shaaban A. Elroby
- 关键词：Cyanoform ; Tautomerization ; Water ; assisted proton transfer ; B3LYP ; MP2 ; PCM ; Raman spectra
- 刊名：Chemistry Central Journal
- 出版年：2016
- 出版时间：December 2016
- 年：2016
- 卷：10
- 期：1
- 全文大小：2,646 KB
- 刊物类别：Chemistry and Materials Science
- 出版者：Chemistry Central Ltd
- ISSN：1752-153X
文摘
Background Cyanoform is long known as one of the strongest acid. Cyanoform is only stable below −40 °C. The issue of the stability and tautomeric equilibria of cyanoform (CF) are investigated at the DFT and MP2 levels of theory. The present work presents a detailed study of structural tautomer interconversion in three different media, namely, in the gas phase, in a solvent continuum, and in a microhydrated environment where the first solvation layer is described explicitly by one or two water molecule. In all cases, the transition state has been localized and identified. Proton affinities, deprotonation energies and the Raman spectra are reported analyzed and discussed.