Citation: Tao Hong Li, Chuan Ming Wang, Xiang Yi Liu, Xiao Guang Xie. Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study[J]. Chinese Chemical Letters, ;2008, 19(7): 881-884. doi: 10.1016/j.cclet.2008.04.039 shu

Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study

a Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;
b Department of Biology, Honghe University, Menzi 661100, China;
c Department of Chemistry, Yunnan University, Kunming 650091, China

Received Date: 2 January 2008

Fund Project: This work is supported by the National Natural Science Foundation of China (No.20563005) and the Science oundation of Southwest Forestry University (No.200612M).

The elimination of HBr from CH₃Br by ground state of Cu⁺ and Au⁺ has been investigated by using DFT methods.A mechanism of one-step HBr elimination leading to CuCH₂⁺was identified.For the formation of AuCH₂⁺,besides the one-step mechanism,another two-step HBr elimination pathway through a C-Br bond insertion intermediate was also found,and this pathway is energetically more favorable than the one-step mechanism.The calculated reaction energy barriers show that the formation of AuCH₂⁺ is energetically much more favorable than the formation of CuCH₂⁺.The experimental observations are well explained.
- Copper and gold,
- Alkyl halide,
- HBr elimination
1. [1]
  Shaonan Tian , Yu Zhang , Qing Zeng , Junyu Zhong , Hui Liu , Lin Xu , Jun Yang . Core-shell gold-copper nanoparticles: Evolution of copper shells on gold cores at different gold/copper precursor ratios. Chinese Journal of Structural Chemistry, 2023, 42(11): 100160-100160. doi: 10.1016/j.cjsc.2023.100160
2. [2]
  Zengchao Guo , Weiwei Liu , Tengfei Liu , Jinpeng Wang , Hui Jiang , Xiaohui Liu , Yossi Weizmann , Xuemei Wang . Engineered exosome hybrid copper nanoscale antibiotics facilitate simultaneous self-assembly imaging and elimination of intracellular multidrug-resistant superbugs. Chinese Chemical Letters, 2024, 35(7): 109060-. doi: 10.1016/j.cclet.2023.109060
3. [3]
  Xiaolu Liu , Suhua Wang , Xiangke Wang . Challenges of porous nanomaterials in highly efficient elimination of pollutants from aqueous solution. Chinese Chemical Letters, 2025, 36(9): 110679-. doi: 10.1016/j.cclet.2024.110679
4. [4]
  Qihang Wu , Hui Wen , Wenhai Lin , Tingting Sun , Zhigang Xie . Alkyl chain engineering of boron dipyrromethenes for efficient photodynamic antibacterial treatment. Chinese Chemical Letters, 2024, 35(12): 109692-. doi: 10.1016/j.cclet.2024.109692
5. [5]
  Hefei Yang , Le-Cheng Wang , Xiao-Feng Wu . Sustainable carbonylative transformation of alkyl iodides to amides via crosslinking of EDA and XAT. Chinese Chemical Letters, 2025, 36(9): 110843-. doi: 10.1016/j.cclet.2025.110843
6. [6]
  Rong-Nan Yi , Zi-Jian Zhao , Wei-Min He . Photoinduced gold-catalyzed cross-couplings. Chinese Chemical Letters, 2025, 36(7): 111070-. doi: 10.1016/j.cclet.2025.111070
7. [7]
  Chuyu Huang , Zhishan Liu , Linping Zhao , Zuxiao Chen , Rongrong Zheng , Xiaona Rao , Yuxuan Wei , Xin Chen , Shiying Li . Metal-coordinated oxidative stress amplifier to suppress tumor growth combined with M2 macrophage elimination. Chinese Chemical Letters, 2024, 35(12): 109696-. doi: 10.1016/j.cclet.2024.109696
8. [8]
  Yinghui Xia , Yixi Lin , Zhenming Xu . Cation potential guiding structural regulation of lithium halide superionic conductors. Chinese Journal of Structural Chemistry, 2025, 44(3): 100448-100448. doi: 10.1016/j.cjsc.2024.100448
9. [9]
  Rong-Nan Yi , Jun Jiang , Wei-Min He . Pd/NHC-catalyzed ring-opening cross-coupling of gem-difluorocyclopropanes via a 3,3′-reductive elimination pathway. Chinese Chemical Letters, 2026, 37(4): 112163-. doi: 10.1016/j.cclet.2025.112163
10. [10]
  Li Li , Zhi-Xin Yan , Chuan-Kun Ran , Yi Liu , Shuo Zhang , Tian-Yu Gao , Long-Fei Dai , Li-Li Liao , Jian-Heng Ye , Da-Gang Yu . Electro-reductive carboxylation of CCl bonds in unactivated alkyl chlorides and polyvinyl chloride with CO₂. Chinese Chemical Letters, 2024, 35(12): 110104-. doi: 10.1016/j.cclet.2024.110104
11. [11]
  Yanyan Yuan , Niu Zhang , Pangkuan Chen . An unprecedented supramolecular docking strategy enables rapid structure-determination of long alkyl-chain compounds. Chinese Journal of Structural Chemistry, 2025, 44(12): 100721-100721. doi: 10.1016/j.cjsc.2025.100721
12. [12]
  Zhi Li , Wenpei Li , Shaoping Jiang , Chuan Hu , Yuanyu Huang , Maxim Shevtsov , Huile Gao , Shaobo Ruan . Legumain-triggered aggregable gold nanoparticles for enhanced intratumoral retention. Chinese Chemical Letters, 2024, 35(7): 109150-. doi: 10.1016/j.cclet.2023.109150
13. [13]
  Pan Zhou , Ting Zou , Hong-Jian Song , Yu-Xiu Liu , Qing-Min Wang . Advances in organoelectrochemical copper-catalyzed reactions. Chinese Chemical Letters, 2026, 37(1): 111673-. doi: 10.1016/j.cclet.2025.111673
14. [14]
  Yikun Wang , Qiaomei Chen , Shijie Liang , Dongdong Xia , Chaowei Zhao , Christopher R. McNeill , Weiwei Li . Near-infrared double-cable conjugated polymers based on alkyl linkers with tunable length for single-component organic solar cells. Chinese Chemical Letters, 2024, 35(4): 109164-. doi: 10.1016/j.cclet.2023.109164
15. [15]
  Rong-Nan Yi , Wei-Min He . Photocatalytic Minisci-type multicomponent reaction for the synthesis of 1-(halo)alkyl-3-heteroaryl bicyclo[1.1.1]pentanes. Chinese Chemical Letters, 2024, 35(10): 110115-. doi: 10.1016/j.cclet.2024.110115
16. [16]
  Jiangqi Ning , Junhan Huang , Yuhang Liu , Yanlei Chen , Qing Niu , Qingqing Lin , Yajun He , Zheyuan Liu , Yan Yu , Liuyi Li . Alkyl-linked TiO2@COF heterostructure facilitating photocatalytic CO2 reduction by targeted electron transport. Chinese Journal of Structural Chemistry, 2024, 43(12): 100453-100453. doi: 10.1016/j.cjsc.2024.100453
17. [17]
  Shu-Ran Xu , Fang-Xing Xiao . Metal halide perovskites quantum dots: Synthesis, and modification strategies for solar CO2 conversion. Chinese Journal of Structural Chemistry, 2023, 42(12): 100173-100173. doi: 10.1016/j.cjsc.2023.100173
18. [18]
  Pan Liu , Yanming Sun , Alberto J. Fernández-Carrión , Bowen Zhang , Hui Fu , Lunhua He , Xing Ming , Congling Yin , Xiaojun Kuang . Bismuth-based halide double perovskite Cs₂KBiCl₆: Disorder and luminescence. Chinese Chemical Letters, 2024, 35(5): 108641-. doi: 10.1016/j.cclet.2023.108641
19. [19]
  Xiuwen Xu , Quan Zhou , Yacong Wang , Yunjie He , Qiang Wang , Yuan Wang , Bing Chen . Expanding the toolbox of metal-free organic halide perovskite for X-ray detection. Chinese Chemical Letters, 2024, 35(9): 109272-. doi: 10.1016/j.cclet.2023.109272
20. [20]
  Jiajing Wu , Ru-Ling Tang , Sheng-Ping Guo . Three types of promising functional building units for designing metal halide nonlinear optical crystals. Chinese Journal of Structural Chemistry, 2024, 43(6): 100291-100291. doi: 10.1016/j.cjsc.2024.100291