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...

Full description

Saved in:
Bibliographic Details
Published inStructural chemistry Vol. 31; no. 6; pp. 2533 - 2542
Main Authors Du, Benni, Zhang, Weichao, Gu, Yingqiu
Format Journal Article
LanguageEnglish
Published New York Springer US 01.12.2020
Springer Nature B.V
Subjects
Ammonia
Aqueous solutions
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Formic acid
Mathematical analysis
Original Research
Physical Chemistry
Rate constants
Sulfuric acid
Theoretical and Computational Chemistry
Solution-phase hydrolysis
Reaction mechanism
Catalytic effect
HCN
Online AccessGet full text

Cover

More Information
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.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-020-01618-5