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

作者：Wang Yin-Feng^*; Huang Jian-Gen; Zhou Guang-Pei; Li Zhi-Ru

来源：Acta Physico - Chimica Sinica, 2012, 28(11): 2574-2580.

DOI：10.3866/PKU.WHXB201207302

• Electric field inducement
• Robin-Day molecule
• Single molecular solvated electron
• Electromer
• Asymmetrical inter-cage electron transfer

The asymmetrical, double-cage-shaped, single molecular solvated electron compounds e(-)@C24F22(NH)(2)C20F18 (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 going through 2.

• 出版日期2012-11
• 单位吉林大学; 中国科学院长春应用化学研究所; 井冈山大学