Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution

被引：2

作者：

Du, Benni ^{[1
]}

Zhang, Weichao ^{[1
]}

Gu, Yingqiu ^{[1
]}

机构：

[1] Jiangsu Normal Univ, Sch Chem & Mat Sci, Xuzhou 221116, Jiangsu, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2020年 / 31卷 / 06期

关键词：

HCN; Solution-phase hydrolysis; Reaction mechanism; Catalytic effect; GAS-PHASE; HYDROGEN-CYANIDE; MECHANISM; HYDROLYSIS; CHEMISTRY; FORMAMIDE; THERMOCHEMISTRY; FORMALDEHYDE; MOLECULES; ORIGIN;

D O I：

10.1007/s11224-020-01618-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 x 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.

引用

页码：2533 / 2542

页数：10

共 50 条

[1] Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution
Benni Du
Weichao Zhang
Yingqiu Gu
Structural Chemistry, 2020, 31 : 2533 - 2542
[2] Catalytic Effect of Water, Formic Acid, or Sulfuric Acid on the Reaction of Formaldehyde with OH Radicals
Zhang, Weichao
Du, Benni
Qin, Zhenglong
JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (26): : 4797 - 4807
[3] KINETICS OF THE REACTION OF CHLORINE WITH FORMIC-ACID IN AQUEOUS SULFURIC-ACID
HOQ, MF
INDU, B
ERNST, WR
NEUMANN, HM
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (02): : 681 - 683
[4] Reaction kinetics of waste sulfuric acid using H2O2 catalytic oxidation
Wang, Jiade
Hong, Binxun
Tong, Xinyang
Qiu, Shufeng
JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION, 2016, 66 (12) : 1268 - 1275
[5] THE EFFECT OF STRATOSPHERIC WATER-VAPOR ON THE HETEROGENEOUS REACTION-RATE OF CLONO2 AND H2O FOR SULFURIC-ACID AEROSOL
HOFMANN, DJ
OLTMANS, SJ
GEOPHYSICAL RESEARCH LETTERS, 1992, 19 (22) : 2211 - 2214
[6] Kinetics of the reaction of chromium trioxide with formic acid in aqueous solution
Smirnov, SV
Kiseleva, GV
Sereda, BP
RUSSIAN JOURNAL OF APPLIED CHEMISTRY, 1995, 68 (09) : 1259 - 1261
[7] Reaction Mechanism of Criegee Intermediate CH3CHOO with H2O and the Acid Catalytic Effect
Gao Zhi-Fang
Zhou Li-Ting
Wang Wei-Na
Liu Feng-Yi
Wang Wen-Liang
ACTA PHYSICO-CHIMICA SINICA, 2016, 32 (12) : 2898 - 2904
[8] Reaction of BrONO2 with H2O on submicron sulfuric acid aerosol and the implications for the lower stratosphere
Hanson, DR
Ravishankara, AR
Lovejoy, ER
JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 1996, 101 (D4) : 9063 - 9069
[9] THE REACTION OF GLYCIDIC ESTERS WITH THIOUREA IN AQUEOUS SULFURIC ACID SOLUTION
DURDEN, JA
STANSBURY, HA
CATLETTE, WH
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1959, 81 (08) : 1943 - 1946
[10] Reaction of ClONO2 with H2O and HCl in sulfuric acid and HNO3/H2SO4/H2O mixtures
Hanson, DR
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (25): : 4794 - 4807

← 1 2 3 4 5 →