Abstract
The effect of water (W), ammonia (AM), formic acid (FA), or sulfuric acid (SA) on the HCN + H2O reaction in the aqueous solution has been investigated at the CCSD(T)/6-311++G(2df,2pd), PCM (water)//M06-2X/6-311++G(d,p) + 0.967 × ZPE levels of theory. In addition, transition state theory (TST) has been used to calculate the bimolecular rate constants for the HCN + H2O reaction catalyzed by W, AM, FA, or SA. Our calculations reveal that SA is a significantly more effective catalyst for the hydrolysis of HCN to form formamide (NH2CHO) compared with W, AM, and FA.
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