Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution
The effect of water (W), ammonia (AM), formic acid (FA), or sulfuric acid (SA) on the HCN + H 2 O 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...
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Published in | Structural chemistry Vol. 31; no. 6; pp. 2533 - 2542 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
New York
Springer US
01.12.2020
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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Summary: | The effect of water (W), ammonia (AM), formic acid (FA), or sulfuric acid (SA) on the HCN + H
2
O 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 + H
2
O 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 (NH
2
CHO) compared with W, AM, and FA. |
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ISSN: | 1040-0400 1572-9001 |
DOI: | 10.1007/s11224-020-01618-5 |