Home

Citation: Xu Xian-Zhong, Li Zong-He, Liu Ruo-Zhuang. Theoretical Study of Reaction HCN + OH→CN + H₂O[J]. Acta Physico-Chimica Sinica, ;1997, 13(09): 769-772. doi: 10.3866/PKU.WHXB19970901 shu

Theoretical Study of Reaction HCN + OH→CN + H₂O

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 21 April 1997
Available Online: 15 September 1997

The reaction path of the reaction HCN + OH→ CN + H2O was traced with Fukui's theory of intrinsic reaction coordinate by using ab initio MO method (at UMP4/6-31G** level) with gradient technique. On this basis, the dynamics properties along the reaction path was investigated by reaction path Hamiltonian theory. The rate constants of this reaction at different temperatures were calculated by conventional and variational transition state theory with tunneling correction. The theoretically calculated rate constants are in od agreement with experimental results, this shows that the title reaction is an one step, direct reaction.
- Hydrogen cyanide,
- IRC,
- Rate constant
1. [1]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
2. [2]
  Shuying Zhu , Shuting Wu , Ou Zheng . Improvement and Expansion of the Experiment for Determining the Rate Constant of the Saponification Reaction of Ethyl Acetate. University Chemistry, 2024, 39(4): 107-113. doi: 10.3866/PKU.DXHX202310117
3. [3]
  Jian Huang , Mingjue Zhang , Shangchu Ma , Jia Dong , Guanzi Wu , Aiming Wen , Zhuoliang Liu . Data-Driven Approach for the Determination of Chemical Reaction Rate Constant. University Chemistry, 2026, 41(1): 213-226. doi: 10.12461/PKU.DXHX202505110
4. [4]
  Yu Dai , Xueting Sun , Haoyu Wu , Naizhu Li , Guoe Cheng , Xiaojin Zhang , Fan Xia . Determination of the Michaelis Constant for Gold Nanozyme-Catalyzed Decomposition of Hydrogen Peroxide. University Chemistry, 2025, 40(5): 351-356. doi: 10.12461/PKU.DXHX202407052
5. [5]
  Li Zhou , Yulin Ma , Qiaohong Liu , Mei Yan , Yunchen Du . Design of physical chemistry experiment based on comprehensive ability training: a case study of “determination of liquid-phase reaction equilibrium constant”. University Chemistry, 2026, 41(7): 274-281. doi: 10.12461/PKU.DXHX202505051
6. [6]
  Ranxiao Tang , Mengxu Hou , Ningzhao Shang , Tao Meng , Xiaocui Chen , Qiuhong Wei , Shuaihua Zhang , Chun Wang . Innovative improvements in the reaction rate and activation energy determination experiment based on the chemistry “101 Plan”: integration of semi-microscale design, collaborative teaching, and information technology. University Chemistry, 2026, 41(6): 211-220. doi: 10.12461/PKU.DXHX202502016
7. [7]
  Yichang Liu , Li An , Dan Qu , Zaicheng Sun . “双碳”背景下的综合设计实验——以PbCrO₄催化甲基蓝的光降解速率常数测定为例. University Chemistry, 2025, 40(6): 222-229. doi: 10.12461/PKU.DXHX202407105
8. [8]
  Wentao Lin , Wenfeng Wang , Yaofeng Yuan , Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095
9. [9]
  Zhi Chai , Huashan Huang , Xukai Shi , Yujing Lan , Zhentao Yuan , Hong Yan . Wittig反应的立体选择性. University Chemistry, 2025, 40(8): 192-201. doi: 10.12461/PKU.DXHX202410046
10. [10]
  Hongyu Cheng , Ruiyao Wang , Xingwen Sun . Mechanistic Study of the Classic Hofmann Elimination Reaction. University Chemistry, 2025, 40(12): 187-191. doi: 10.12461/PKU.DXHX202510104
11. [11]
  Yuting Zhang , Zhiqian Wang . Methods and Case Studies for In-Depth Learning of the Aldol Reaction Based on Its Reversible Nature. University Chemistry, 2024, 39(7): 377-380. doi: 10.3866/PKU.DXHX202311037
12. [12]
  Ruitong Zhang , Zhiqiang Zeng , Xiaoguang Zhang . Improvement of Ethyl Acetate Saponification Reaction and Iodine Clock Reaction Experiments. University Chemistry, 2024, 39(8): 197-203. doi: 10.3866/PKU.DXHX202312004
13. [13]
  Mingli Gao , Hongyan Feng , Chenxiao Jiang , Zihao Wang , Weisheng Yu . A comprehensive exploratory experiment on esterification reaction in microreactors. University Chemistry, 2026, 41(7): 250-256. doi: 10.12461/PKU.DXHX202504035
14. [14]
  Xuguang Liu , Caiwen Li , Honglei Ling , Mao Liang . The role of named reactions in organic chemistry teaching: case studies of the Roskamp-Feng and Ullmann-Ma reactions. University Chemistry, 2026, 41(7): 364-372. doi: 10.12461/PKU.DXHX202504079
15. [15]
  Yuan Chun , Lijun Yang , Jinyue Yang , Wei Gao . Ideological and Political Design of BZ Oscillatory Reaction Experiment. University Chemistry, 2024, 39(2): 72-76. doi: 10.3866/PKU.DXHX202308072
16. [16]
  Shiyan Cheng , Yonghong Ruan , Lei Gong , Yumei Lin . Research Advances in Friedel-Crafts Alkylation Reaction. University Chemistry, 2024, 39(10): 408-415. doi: 10.12461/PKU.DXHX202403024
17. [17]
  Huijuan Liao , Yulin Xiao , Dong Xue , Mingyu Yang , Jianyang Dong . Synthesis of 1-Benzyl Isoquinoline via the Minisci Reaction. University Chemistry, 2025, 40(7): 294-299. doi: 10.12461/PKU.DXHX202409092
18. [18]
  Bolin Sun , Jie Chen , Ling Zhou . 乙烯型卤代烃的亲核取代反应. University Chemistry, 2025, 40(8): 152-157. doi: 10.12461/PKU.DXHX202410032
19. [19]
  Meihui Cai , Yi Huang , Xingxing Ma , Qiuling Song . Exploring the Mysteries of the Petasis-Boronic Acid-Mannich Reaction. University Chemistry, 2025, 40(11): 184-190. doi: 10.12461/PKU.DXHX202412054
20. [20]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022

Get Citation

PDF

XML

Metrics

PDF Downloads(2301)
Abstract views(3518)
HTML views(52)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Theoretical Study of Reaction HCN + OH→CN + H2O

Metrics

通讯作者: 陈斌, bchen63@163.com

Theoretical Study of Reaction HCN + OH→CN + H₂O