Ab initio Calculations of Vibrational Frequencies and Structures of Ion Pairs of Perchlorate

作者：Xuan Xiao-peng^*; Xie You-hai; Zhao Yang

来源：Spectroscopy and Spectral Analysis, 2010, 30(9): 2537-2540.

DOI：10.3964/j.issn.1000-0593(2010)09-2537-04

• Perchlorate
• Ion association
• Contact ion pair
• Dimer
• Vibrational spectroscopy

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 vi band of. The most stable geometries of contact ion pairs and dimmer, and the vibrational frequencies were optimized and calculated using the oh 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.

• 出版日期2010-9
• 单位河南师范大学