Tailoring of Strong Neutral Organic Superacids: DFT-B3LYP Calculations on some Fulvene Derivatives (CROSBI ID 101243)
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Maksić, Zvonimir B. ; Vianello, Robert
engleski
Tailoring of Strong Neutral Organic Superacids: DFT-B3LYP Calculations on some Fulvene Derivatives
Design of new powerful neutral superacids is of great importance in organic chemistry. It is shown by using a reliable theoretical model that cyano derivatives of fulvene provide very good candidates for potent organic superacids. The origin of the high acidity is identified as the aromatization of the five-membered ring upon deprotonation. Their acidity is enhanced by the Lewis acid-base interaction between a -CH2-CH2-CH2-BX2 chain and the anionic O- center in the corresponding conjugate bases. X stands here for F, Cl and Br atoms. There are good reasons to believe that the proposed neutral organic superacids are amenable to laboratory preparation.
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