Abstract：Ion association of solutions of lithium perchlorate in N,N-dimethylformamide, acetonitrile, tetrahydrofuran, acetone, methyl acetate and other organic solvents have been investigated by infrared and Raman spectroscopy, respectively. The spectroscopically free ion, contact ion pair and dimer are fingerprint by the curve fitting of ν1 band of. The most stable geometries of contact ion pairs and dimmer, and the vibrational frequencies were optimized and calculated using the ab initio methods. The comparison between calculated and experimental data of band position was made. Effect of solvation mode and solvent molecule on the vibrational frequencies of ion pairs was also indicated.
Key words：Perchlorate;Ion association;Contact ion pair;Dimer;Vibrational spectroscopy
轩小朋，谢友海，赵 扬 . 高氯酸根及其离子对光谱指认的量子化学研究 [J]. 光谱学与光谱分析, 2010, 30(09): 2537-2540.
XUAN Xiao-peng，XIE You-hai，ZHAO Yang . Ab initio Calculations of Vibrational Frequencies and Structures of Ion Pairs of Perchlorate . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2010, 30(09): 2537-2540.
[1] Xu, K. Chem. Rev., 2004, 104: 4303. [2] Ue M J. Electrochem. Soc., 1994, 141: 3336. [3] Moumouzias G, Ritzoulis G, Siapkas D, et al. J. Power Sources, 2003, 122: 57. [4] Battisti D, Nazri G A, Klassen B, et al. J. Phys. Chem., 1993, 97: 5826. [5] Qiao H W, Luan H L, Zhou Z M, et al. J. Mol. Struct., 2008, 885: 89. [6] Xuan X P, Zhang H C, Wang J J, et al. J. Phys. Chem., 2004, 108A: 7513. [7] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 03, C.02, Gaussian Inc., Pittsburgh PA, 2003. [8] Chabanel M, Legoff D, Touaj K. Journal of Chem. Soc., Faraday Trans. I, 1996, 92: 4199. [9] Johansson P, Jacobsson P. Journal of Phys. Chem., 2001, 105 A: 8504. [10] Spoliti M, Sanna N, Martino, V D. Journal of Mol. Struct.(Theochem.), 1992, 258: 83. [11] Petrucci S, Eyring E M. Phys. Chem. Chem. Phys., 2002, 4: 6043.
