Home

Citation: Zhang Shao-Wen, Fu Xiao-Yuan. A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂[J]. Acta Physico-Chimica Sinica, ;1994, 10(11): 1004-1008. doi: 10.3866/PKU.WHXB19941108 shu

A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂

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

Received Date: 13 October 1993
Available Online: 15 November 1994

Ab initio RHF/3-21G method has been employed to study the mechanism of the bimolecular thermolysis of HNCO. The results show that this reaction is a stepwise reaction. The first step is the dimerization of HNCO to form a four-membered ring intermediate, the second step is the dissociation of the intermediate to form the products HNCNH and CO2. The calculated activation barrier for the steps are 172.55kJ•mol-1 and 83.68kJ•mol-1, respectively. It can be seen that the first step is the rate determining step, its barrier is in od agreement with experimental data (activation energy: 176.40±16.30 kJ•mol-1). The second step is a fast step, the four-membered ring intermediate can not stay as a final product. The reaction can be described as a stepwise non-synchronous reaction.
- HNCO,
- Thermolysis mechanism,
- Ab initio method
1. [1]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
2. [2]
  Rohit Kumar , Anita Sudhaik , Aftab Asalam Pawaz Khan , Van Huy Neguyen , Archana Singh , Pardeep Singh , Sourbh Thakur , Pankaj Raizada . Designing tandem S-scheme photo-catalytic systems: Mechanistic insights, characterization techniques, and applications. Acta Physico-Chimica Sinica, 2025, 41(11): 100150-0. doi: 10.1016/j.actphy.2025.100150
3. [3]
  Kexin Yan , Zhaoqi Ye , Lingtao Kong , He Li , Xue Yang , Yahong Zhang , Hongbin Zhang , Yi Tang . Seed-Induced Synthesis of Disc-Cluster Zeolite L Mesocrystals with Ultrashort c-Axis: Morphology Control, Decoupled Mechanism, and Enhanced Adsorption. Acta Physico-Chimica Sinica, 2024, 40(9): 2308019-0. doi: 10.3866/PKU.WHXB202308019
4. [4]
  Yahui HAN , Jinjin ZHAO , Ning REN , Jianjun ZHANG . Synthesis, crystal structure, thermal decomposition mechanism, and fluorescence properties of benzoic acid and 4-hydroxy-2, 2′: 6′, 2″-terpyridine lanthanide complexes. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 969-982. doi: 10.11862/CJIC.20240395
5. [5]
  Dongdong Yao , JunweiGu , Yi Yan , Junliang Zhang , Yaping Zheng . Teaching Phase Separation Mechanism in Polymer Blends Using Process Representation Teaching Method: A Teaching Design for Challenging Theoretical Concepts in “Polymer Structure and Properties” Course. University Chemistry, 2025, 40(4): 131-137. doi: 10.12461/PKU.DXHX202408125
6. [6]
  Weilai Yu , Chuanbiao Bie . Unveiling S-Scheme Charge Transfer Mechanism. Acta Physico-Chimica Sinica, 2024, 40(4): 2307022-0. doi: 10.3866/PKU.WHXB202307022
7. [7]
  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
8. [8]
  Min Hu , Yinghuan Li , Yanhong Bai , Yanping Ren , Juanjuan Song , Yongxian Fan , Dongcheng Liu , Xiuqiong Zeng , Faqiong Zhao , Wenwei Zhang , Mei Shi , Wan Li , Xiuyun Wang , Weihong Li , Xiaohang Qiu , Yong Fan , Jianrong Zhang , Shuyong Zhang . Suggestions on the Method of Hydrothermal-Solventthermal Synthesis and Their Operation Standards. University Chemistry, 2026, 41(3): 208-215. doi: 10.12461/PKU.DXHX202507034
9. [9]
  Wen Shi , Jiuxing Jiang . 化学中的数学方法课程建设探索. University Chemistry, 2025, 40(6): 48-53. doi: 10.12461/PKU.DXHX202408088
10. [10]
  Chi Zhang , Yi Xu , Xiaopeng Guo , Zian Jie , Ling Li . 五彩斑斓的秘密——物质显色机理. University Chemistry, 2025, 40(6): 266-275. doi: 10.12461/PKU.DXHX202407061
11. [11]
  Zhentong Zhu , Peiyao Du , Chaoqin Zeng , Rui Zhou , Xiaoyan He , Bingzhang Lu , Xiaoquan Lu . Discussion on Teaching Methods for Bilingual Courses in Instrumental Analysis for Chemistry Majors. University Chemistry, 2025, 40(10): 39-45. doi: 10.12461/PKU.DXHX202411014
12. [12]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
13. [13]
  Yang Lv , Yingping Jia , Yanhua Li , Hexiang Zhong , Xinping Wang . Integrating the Ideological Elements with the “Chemical Reaction Heat” Teaching. University Chemistry, 2024, 39(11): 44-51. doi: 10.12461/PKU.DXHX202402059
14. [14]
  Yang ZHOU , Lili YAN , Wenjuan ZHANG , Pinhua RAO . Thermal regeneration of biogas residue biochar and the ammonia nitrogen adsorption properties. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1574-1588. doi: 10.11862/CJIC.20250032
15. [15]
  Zehua Zhao , Xiaoyan An , Jinrong Xu , Ling Yang , Hao Zhao , Zhongyun Wu . Independent Development and Application of Calorimetric Experiment Data Acquisition and Processing Software. University Chemistry, 2025, 40(11): 402-408. doi: 10.12461/PKU.DXHX202505045
16. [16]
  Limei CHEN , Mengfei ZHAO , Lin CHEN , Ding LI , Wei LI , Weiye HAN , Hongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312
17. [17]
  Yuting Bai , Cenqi Yan , Zhen Li , Jiaqiang Qin , Pei Cheng . Preparation of High-Strength Polyimide Porous Films with Thermally Closed Pore Property by In Situ Pore Formation Method. Acta Physico-Chimica Sinica, 2024, 40(9): 2306010-0. doi: 10.3866/PKU.WHXB202306010
18. [18]
  Mengxiu Li , Jiahui Mao , Jiangfeng Ni , Liang Li . Three birds with one stone: modification of Li₅FeO₄ with thermal induction of Lewis acid. Acta Physico-Chimica Sinica, 2026, 42(4): 100189-0. doi: 10.1016/j.actphy.2025.100189
19. [19]
  Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030
20. [20]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035

Get Citation

PDF

XML

Metrics

PDF Downloads(2156)
Abstract views(3139)
HTML views(118)

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

A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO2

Metrics

通讯作者: 陈斌, bchen63@163.com

A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂