Home

Citation: Ju Guanzhi, Chen Dezhan, Deng Conghao, Han Jun, Liu Ruozhuang. THEORETICAL STUDY ON THE ISOMERIZATIONPHOTODECOMPOSITION OF FORMYL CHLORIDE——Theoretical Calculation on Chemical Equilibrium Constants and Kinetical Rate Constants at ab initio Level[J]. Acta Physico-Chimica Sinica, ;1989, 5(06): 712-714. doi: 10.3866/PKU.WHXB19890613 shu

THEORETICAL STUDY ON THE ISOMERIZATIONPHOTODECOMPOSITION OF FORMYL CHLORIDE——Theoretical Calculation on Chemical Equilibrium Constants and Kinetical Rate Constants at ab initio Level

1.
Theoretical Institute; Shandong University; Jinan; Department of Chemistry; Beijing Normal University; Beijing

Received Date: 9 April 1988
Available Online: 15 December 1989

Using the equilibrium structures, energies and vibrational frequencies of formyl chloride, its transition states and products for its isomerization and photodecomposition, which had been obtained by Han and Liu, and using the kinetic computer program written by ns, we have calculated their thermodynamic functions, the changes of Gibbs functions and the equilibrium constants,the rate constants as well A factor of the titled reactions. Furthermore, the mechanism of the reactions has been analysied. Our calculated results are in od agreement with the experimental ones.
In addition, as viewed from describing chemical reactivity, the peper gives how to use the results of ab initio MO theory calculating chemical equilibrium constants and kinetic rate constants.
1. [1]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
2. [2]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
3. [3]
  Ruming Yuan , Pingping Wu , Laiying Zhang , Xiaoming Xu , Gang Fu . Patriotic Devotion, Upholding Integrity and Innovation, Wholeheartedly Nurturing the New: The Ideological and Political Design of the Experiment on Determining the Thermodynamic Functions of Chemical Reactions by Electromotive Force Method. University Chemistry, 2024, 39(4): 125-132. doi: 10.3866/PKU.DXHX202311057
4. [4]
  Yue Wu , Jun Li , Bo Zhang , Yan Yang , Haibo Li , Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028
5. [5]
  Hongxiao Yang , Zhilian Liu , Weimin Zhang , Jitao Liu . Integratingscenario, knowledge, and problem lines in a problem-driven framework: teaching thermodynamics and kinetics in general chemistry. University Chemistry, 2026, 41(6): 100-107. doi: 10.12461/PKU.DXHX202511184
6. [6]
  Xiangming Feng , Jinyun Zheng , Ruoyu Cao , Dan Li , Xinxin Guan , Zhaohui Li , Weihua Chen , Jianmin Zhang . Visualization of throttling expansion and thermodynamic functions for Van der Waals gases. University Chemistry, 2026, 41(7): 401-405. doi: 10.12461/PKU.DXHX202506002
7. [7]
  Chunguang Rong , Miaojun Xu , Xingde Xiang , Song Liu . 化学热力学熵变计算的教学探讨. University Chemistry, 2025, 40(8): 323-329. doi: 10.12461/PKU.DXHX202409146
8. [8]
  Youjun Fan , Xiuyun Wu , Wei Chen , Jianhua Qiu , Dongcheng Liu . Reflection on Standard States in Chemical Thermodynamics Teaching. University Chemistry, 2026, 41(6): 441-448. doi: 10.12461/PKU.DXHX202503051
9. [9]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
10. [10]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
11. [11]
  Qingtao Niu , Xinyao Xu , Weiyue Yu , Shuxiang Meng , Zhiguo Lv , Manman Jin . Exploration and Practice of Science-Education Integration in Chemical Engineering Thermodynamics Teaching for Chemical Engineering Majors: A Case of Chemical Engineering Physical Property Data Estimation and Chemical Reaction Equilibrium. University Chemistry, 2025, 40(10): 1-9. doi: 10.12461/PKU.DXHX202412029
12. [12]
  Jianchun Wang , Ruyu Xie . The Fantastical Dance of Miss Electron: Contra-Thermodynamic Electrocatalytic Reactions. University Chemistry, 2025, 40(4): 331-339. doi: 10.12461/PKU.DXHX202406082
13. [13]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
14. [14]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
15. [15]
  Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
16. [16]
  Danfeng Yi , Yulin Li . MOF/MOF nanosheets S-scheme heterojunction for accelerated charge kinetics and efficient photocatalytic H₂ evolution. Acta Physico-Chimica Sinica, 2026, 42(4): 100220-0. doi: 10.1016/j.actphy.2025.100220
17. [17]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . 基于激发态手性铜催化的烯烃E→Z异构的动力学拆分——推荐一个本科生综合化学实验. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
18. [18]
  Zihao Xu , Jia Yao , Xiaogang Peng . Statistical thermodynamics of heat capacity of liquid and gas. University Chemistry, 2026, 41(6): 92-99. doi: 10.12461/PKU.DXHX202511181
19. [19]
  Linlin Wu , Yonghua Zhou , Zhongbei Li , Liu Deng , Younian Liu , Limiao Chen , Jianhan Huang . Digital Education Promoting Applied Chemistry Comprehensive Experiments: A Case Study of Catalytic Oxidation of Hydrogen Chloride and Reaction Kinetics. University Chemistry, 2025, 40(9): 273-278. doi: 10.12461/PKU.DXHX202411018
20. [20]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074

Get Citation

PDF

XML

Metrics

PDF Downloads(1745)
Abstract views(2775)
HTML views(62)

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