Citation: De Cai FANG, Xiao Yuan FU. AB INITIO STUDIES ON THE REACTION MECHANISH OF CYCLOADDITION OF KETENE AND FORMALDEHYDE[J]. Chinese Chemical Letters, ;1992, 3(5): 367-368. shu

AB INITIO STUDIES ON THE REACTION MECHANISH OF CYCLOADDITION OF KETENE AND FORMALDEHYDE

Chemistry Department Beijing Normal University Boijing 100875

Received Date: 26 December 1991

The cycloaddition reaction of ketene and formaldehyde, lesding to 2-oxetanone, has been studied theoretically by means of RHF/3-21G.This reactionis believed to be nonsynchronous but concerted, taking place through a twistedfour membered ring transition state.Two types of frontier orbitalinteractions are involved in this reaction.The activation barrier iscalculated to be 123.1KJ/mol (MP2/3-21G result)
1. [1]
  Heng-Su Liu , Xi-Ming Zhang , Ge-Hao Liang , Shisheng Zheng , Jian-Feng Li . Investigation of water structure and proton transfer within confined graphene by ab initio molecule dynamics and multiscale data analysis. Chinese Journal of Structural Chemistry, 2025, 44(6): 100596-100596. doi: 10.1016/j.cjsc.2025.100596
2. [2]
  Quanxing Mao , Zhengliang Wang , Zhinan Hu , Ziqi Yang , Hui Li , Yali Yao , Zijun Yong , Tianyi Ma . Facial detection of formaldehyde by using acidichromic carbon dots and the reaction between formaldehyde and ammonium chloride. Chinese Chemical Letters, 2025, 36(7): 110499-. doi: 10.1016/j.cclet.2024.110499
3. [3]
  Ruolin CHENG , Yue WANG , Fei YANG , Huagen LIANG , Shijian LU . Application of metal-organic frameworks (MOFs) in photocatalytic CO₂ cycloaddition reaction: A mini review. Chinese Journal of Inorganic Chemistry, 2025, 41(12): 2429-2440. doi: 10.11862/CJIC.20250242
4. [4]
  Wei Chen , Pieter Cnudde . A minireview to ketene chemistry in zeolite catalysis. Chinese Journal of Structural Chemistry, 2024, 43(11): 100412-100412. doi: 10.1016/j.cjsc.2024.100412
5. [5]
  Weichen WANG , Chunhua GONG , Junyong ZHANG , Yanfeng BI , Hao XU , Jingli XIE . Construction of two metal-organic frameworks by rigid bis(triazole) and carboxylate mixed-ligands and their catalytic properties for CO₂ cycloaddition reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1377-1386. doi: 10.11862/CJIC.20230415
6. [6]
  Huan Ye , Ying Yang , Lirong Jiang , Taotao Zhe , Junchao Xu , Lintao Zeng . An intelligent sensing platform for discrimination of formaldehyde and nitrite in food. Chinese Chemical Letters, 2025, 36(11): 110840-. doi: 10.1016/j.cclet.2025.110840
7. [7]
  Changzhu Huang , Wei Dai , Shimao Deng , Yixin Tian , Xiaolin Liu , Jia Lin , Hong Chen . A self-cleaning window for high-efficiency photodegradation of indoor formaldehyde. Chinese Chemical Letters, 2024, 35(9): 109429-. doi: 10.1016/j.cclet.2023.109429
8. [8]
  Weichen Zhu , Wei Zuo , Pu Wang , Wei Zhan , Jun Zhang , Lipin Li , Yu Tian , Hong Qi , Rui Huang . Fe-N-C heterogeneous Fenton-like catalyst for the degradation of tetracycline: Fe-N coordination and mechanism studies. Chinese Chemical Letters, 2024, 35(9): 109341-. doi: 10.1016/j.cclet.2023.109341
9. [9]
  Jieyu Liu , Junze Zhang , Haigang Deng , Shuoao Wang , Xingxing Jiang , Li Wang , Changhong Wang . Understanding the activity origin of Pd-anchored single-atom alloy catalysts for NO-to-NH₃ conversion by DFT studies and machine learning. Chinese Chemical Letters, 2025, 36(12): 110656-. doi: 10.1016/j.cclet.2024.110656
10. [10]
  Saima Perveen , Lulu Qin , Min Zhao , Zhengwei Ding , Yingying Wang , Zaicheng Nie , Pengfei Li . Recent development in radical cycloaddition reactions for the synthesis of carbo- and heterocycles. Chinese Chemical Letters, 2026, 37(1): 111886-. doi: 10.1016/j.cclet.2025.111886
11. [11]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
12. [12]
  Tingting Liu , Pengfei Sun , Wei Zhao , Yingshuang Li , Lujun Cheng , Jiahai Fan , Xiaohui Bi , Xiaoping Dong . Magnesium doping to improve the light to heat conversion of OMS-2 for formaldehyde oxidation under visible light irradiation. Chinese Chemical Letters, 2024, 35(4): 108813-. doi: 10.1016/j.cclet.2023.108813
13. [13]
  Jiarong Li , Shude Liu , Yuanzhao Xie , Yue Sun , Zhuyu Liu , Meihua Chen , Yaobang Li , Yonghui Deng . Nanoemulsion-assisted assembly and polymerization towards core-shell magnetic mesoporous melamine-formaldehyde resin microspheres. Chinese Chemical Letters, 2026, 37(4): 111433-. doi: 10.1016/j.cclet.2025.111433
14. [14]
  Tao Ban , Xi-Yang Yu , Hai-Kuo Tian , Zheng-Qing Huang , Chun-Ran Chang . One-step conversion of methane and formaldehyde to ethanol over SA-FLP dual-active-site catalysts: A DFT study. Chinese Chemical Letters, 2024, 35(4): 108549-. doi: 10.1016/j.cclet.2023.108549
15. [15]
  Min Yan , Zihao Ye , Ping Lu . Catalyst-free, visible-light-induced [2π + 2σ] cycloaddition towards azabicyclohexanes. Chinese Chemical Letters, 2025, 36(6): 110540-. doi: 10.1016/j.cclet.2024.110540
16. [16]
  Meixin Wang , Yizhi Zhang , Shanshan Liu , Xiao Shen . Synthesis of rigidified cyclohexanes enabled by visible-light-induced trifluoroacetylsilane-mediated [2 + 2] cycloaddition of cyclopropenes. Chinese Chemical Letters, 2025, 36(8): 110758-. doi: 10.1016/j.cclet.2024.110758
17. [17]
  Fujie Liu , Yuzhu Yan , Xi Wang , Lingfei Hu , Gang Lu , Tao Xu . Retro aza-[2+2] cycloaddition as stereochemical editing logic for multi-substituted azacyclobutanes. Chinese Chemical Letters, 2026, 37(3): 111498-. doi: 10.1016/j.cclet.2025.111498
18. [18]
  Feng Wu , Yuanjiu Xiao , Mengran Wei , Guoqiang Wang , Jian-Jun Feng . Lewis acid catalyzed enantioselective dearomative (3+2) cycloaddition of aromatic N-heterocycles with bicyclobutanes. Chinese Chemical Letters, 2026, 37(3): 111963-. doi: 10.1016/j.cclet.2025.111963
19. [19]
  Zheng-Yi Li , Tao Li , Zuquan Wang , Yi Zhao , Jing Shi , Xiaoqiang Sun , Ke Yang . Cycloaddition of epoxides and atmospheric CO₂ in aqueous catalyzed by an upper-rim functionalized calix[4]arene organocatalyst. Chinese Chemical Letters, 2026, 37(4): 111352-. doi: 10.1016/j.cclet.2025.111352
20. [20]
  Ruowen Liang , Chao Zhang , Guiyang Yan . Enhancing CO2 cycloaddition through ligand functionalization: A case study of UiO-66 metal-organic frameworks. Chinese Journal of Structural Chemistry, 2024, 43(2): 100211-100211. doi: 10.1016/j.cjsc.2023.100211

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(1302)
HTML views(38)

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