Citation: WANG Yin-Feng, HUANG Jian-Gen, ZHOU Guang-Pei, LI Zhi-Ru. Asymmetrical Inter-Cage Electron Transfer Electromers and Their Transfer Characteristics Under Electric Fields[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201207302 shu

Asymmetrical Inter-Cage Electron Transfer Electromers and Their Transfer Characteristics Under Electric Fields

1.
1 School of Chemistry and Chemical Engineering, Institute of Applied Chemistry, Jiangxi Province Key Laboratory of Coordination Chemistry, Jinggangshan University, Ji’an 343009, Jiangxi Province, P. R. China;
2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Received Date: 8 June 2012
Available Online: 30 July 2012
Fund Project: 江西省科技厅自然科学基金(20114BAB213007) (20114BAB213007) 江西省教育厅自然科学基金(GJJ12486) (GJJ12486) 国家自然科学基金(21173098) (21173098) 井冈山大学博士启动基金(JZ10045) (JZ10045)

The asymmetrical, double-cage-shaped, single molecular solvated electron compounds e^-@C₂₄F₂₂(NH)₂C₂₀F₁₈ (1, 2, and 3) were investigated based on density functional theory (DFT). This work revealed a novel species of electromer consisting of asymmetrical inter-cage electron-transfer isomers. These inter-cage electron-transfer isomers belong to a new form of Robin-Day class II-III molecules. 1 and 3 are Robin-Day class II, with the excess electron inside the C₂₄F₂₂ and C₂₀F₁₈ cages respectively, while 2 is class III with the excess electron inside both cages. These electromers were found to exhibit significantly different dipole moments. The application of external electric fields of -0.0004 or -0.0008 a.u. in the y-axis direction of 1 resulted in either partial or whole transfer of the excess electron from C₂₄F₂₂ to C₂₀F₁₈, allowing conversion from 1 to 2 or 3. An E_c value of 0.0004 a.u. was determined, indicating that the excess electron can wholly transfer from the C₂₀F₁₈ cage to C₂₄F₂₂, resulting in conversion from 3 to 1 without ing through 2.
- Electric field inducement,
- Robin-Day molecule,
- Single molecular solvated electron,
- Electromer,
- Asymmetrical inter-cage electron transfer
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