Citation: Yu Mei XING, Zheng Yu ZHOU, Ben Ni DU. DFT Calculations for Electron Transfer Bond-breaking Reaction of CH₃-X[J]. Chinese Chemical Letters, ;2001, 12(4): 347-350. shu

DFT Calculations for Electron Transfer Bond-breaking Reaction of CH₃-X

1.
Department of Chemistry, Qufu Normal University, Shandong Qufu 273165;
2.
Department of Chemistry, Nankai University, Tianjin 300071;
3.
State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100

Received Date: 25 September 2000

DFT/6-311+g^** level calculations are performed to study the electron transfer bond-breaking reaction of CH₃-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge density along the reaction path, the bond-breaking in ET reaction for CH₃X is investigated.
- Electron transfer,
- bond-breaking reaction,
- density functional theory (DFT),
- CH₃X.
1. [1]
  Yan-Rui Zhao , Jin Zhang , Shi-Kun Yan , Guang-Zhi Zhou , Ya-Hui Wang , Qi-Yue Xin , Ji-Xiang Hu . Solvent-coordination directed control of electron transfer dynamics in photoactive complexes. Chinese Journal of Structural Chemistry, 2025, 44(12): 100753-100753. doi: 10.1016/j.cjsc.2025.100753
2. [2]
  Chunxiu Yu , Zelin Wu , Hongle Shi , Lingyun Gu , Kexin Chen , Chuan-Shu He , Yang Liu , Heng Zhang , Peng Zhou , Zhaokun Xiong , Bo Lai . Insights into the electron transfer mechanisms of peroxydisulfate activation by modified metal-free acetylene black for degradation of sulfisoxazole. Chinese Chemical Letters, 2024, 35(8): 109334-. doi: 10.1016/j.cclet.2023.109334
3. [3]
  Zuyou Song , Yong Jiang , Qiao Gou , Yini Mao , Yimin Jiang , Wei Shen , Ming Li , Rongxing He . Promoting the generation of active sites through "Co-O-Ru" electron transport bridges for efficient water splitting. Chinese Chemical Letters, 2025, 36(4): 109793-. doi: 10.1016/j.cclet.2024.109793
4. [4]
  Supphachok Chanmungkalakul , Syed Ali Abbas Abedi , Federico J. Hernández , Jianwei Xu , Xiaogang Liu . The dark side of cyclooctatetraene (COT): Photophysics in the singlet states of “self-healing” dyes. Chinese Chemical Letters, 2024, 35(8): 109227-. doi: 10.1016/j.cclet.2023.109227
5. [5]
  Cunjun Li , Wencong Liu , Xianlei Chen , Liang Li , Shenyu Lan , Mingshan Zhu . Adsorption and activation of peroxymonosulfate on BiOCl for carbamazepine degradation: The role of piezoelectric effect. Chinese Chemical Letters, 2024, 35(10): 109652-. doi: 10.1016/j.cclet.2024.109652
6. [6]
  Linlin Yu , Xueli Liu , Rui Gao , Jialin Ming , Yi Qiu , Jie Su , Liangbing Gan . Selective preparation of 18-membered open-cage fullerene with one imino and five carbonyl groups on the rim of the orifice. Chinese Chemical Letters, 2025, 36(6): 110382-. doi: 10.1016/j.cclet.2024.110382
7. [7]
  Zeyuan Zhang , Zixuan Li , Chenjing Liu , Yali Hou , Ke Gao , Shijin Jian , Guoping Li , Gang He , Mingming Zhang . Porphyrin metallacage-based host-guest complexation for highly efficient photocatalytic hydrogen production. Chinese Chemical Letters, 2025, 36(12): 111322-. doi: 10.1016/j.cclet.2025.111322
8. [8]
  Le-Tian Zhang , Bin Xia , Nan Lu , Quan-Wen Li , Xia Zhang , Na Li , Xian-He Bu . A novel naphthalenediimide-based metal-organic framework for inkless erasable printing with ultra-long cycling performance. Chinese Chemical Letters, 2025, 36(12): 110534-. doi: 10.1016/j.cclet.2024.110534
9. [9]
  Jin-Ao Li , Nana Pan , Li Lu , Yifan Wei , Wenchang Hu , Zhiyang Zhang , Houda Amrani , Fang Huang , Xiaojuan Wang . Ligand-bridged nanoassemblies boost the peroxidase-mimicking activity of gold nanoclusters. Chinese Chemical Letters, 2026, 37(1): 111806-. doi: 10.1016/j.cclet.2025.111806
10. [10]
  Yiqian Jiang , Zihan Yang , Xiuru Bi , Nan Yao , Peiqing Zhao , Xu Meng . Mediated electron transfer process in α-MnO₂ catalyzed Fenton-like reaction for oxytetracycline degradation. Chinese Chemical Letters, 2024, 35(8): 109331-. doi: 10.1016/j.cclet.2023.109331
11. [11]
  Hongen Cao , Xinrui Xiao , Xu Zhang , Yiyang Zhang , Lei Yu . Element Transfer Reaction theory: Scientific connotation and its applications in chemical industry. Chinese Chemical Letters, 2025, 36(9): 110924-. doi: 10.1016/j.cclet.2025.110924
12. [12]
  Quanyou Guo , Yue Yang , Tingting Hu , Hongqi Chu , Lijun Liao , Xuepeng Wang , Zhenzi Li , Liping Guo , Wei Zhou . Regulating local electron transfer environment of covalent triazine frameworks through F, N co-modification towards optimized oxygen reduction reaction. Chinese Chemical Letters, 2025, 36(1): 110235-. doi: 10.1016/j.cclet.2024.110235
13. [13]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
14. [14]
  Dixing Ni , Jiarui Qi , Zhi Deng , Dong Ding , Rui Wang , Wenjie Zhou , Sisi Zhou , Yang Sun , Shuai Li , Zhaoxiang Wang . Voltage design and transport channel optimization of anti-perovskite cathode materials: A density functional theory study. Chinese Chemical Letters, 2025, 36(12): 110683-. doi: 10.1016/j.cclet.2024.110683
15. [15]
  Lele Feng , Xueying Bai , Jifeng Pang , Hongchen Cao , Xiaoyan Liu , Wenhao Luo , Xiaofeng Yang , Pengfei Wu , Mingyuan Zheng . Single-atom Pd boosted Cu catalysts for ethanol dehydrogenation. Acta Physico-Chimica Sinica, 2025, 41(9): 100100-0. doi: 10.1016/j.actphy.2025.100100
16. [16]
  Weicheng Feng , Jingcheng Yu , Yilan Yang , Yige Guo , Geng Zou , Xiaoju Liu , Zhou Chen , Kun Dong , Yuefeng Song , Guoxiong Wang , Xinhe Bao . Regulating the High Entropy Component of Double Perovskite for High-Temperature Oxygen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(6): 2306013-0. doi: 10.3866/PKU.WHXB202306013
17. [17]
  Yuwei Liu , Yihui Zhu , Weijian Duan , Yizhuo Yang , Haorui Tuo , Chunhua Feng . Electrocatalytic nitrate reduction on Fe, Fe₃O₄, and Fe@Fe₃O₄ cathodes: Elucidating structure-sensitive mechanisms of direct electron versus hydrogen atom transfer. Chinese Chemical Letters, 2025, 36(6): 110347-. doi: 10.1016/j.cclet.2024.110347
18. [18]
  Xiuzheng Deng , Yi Ke , Jiawen Ding , Yingtang Zhou , Hui Huang , Qian Liang , Zhenhui Kang . Construction of ZnO@CDs@Co₃O₄ sandwich heterostructure with multi-interfacial electron-transfer toward enhanced photocatalytic CO₂ reduction. Chinese Chemical Letters, 2024, 35(4): 109064-. doi: 10.1016/j.cclet.2023.109064
19. [19]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
20. [20]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429