mPW1PW91 Calculated Structures and IR Spectra of Thiacalix[4]biscrown-5 Complexed with Alkali Metal Ions

Bulletin of the Korean chemical society

Jong-In Choe¹ 

关键词: DFT BLYP;    mPW1PW91;    Complex;    Alkali metal ion;    Thiacalix[4]biscrown-5;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The molecular structures of thiacalix[4]biscrown-5 (1) and p-tert-butylthiacalix[4]biscrown-5 (2) and their alkali-metal-ion complexes were optimized using the DFT BLYP/6-31G(d) and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculations. The total electronic energies, the normal vibrational modes, and the Gibbs free energies of the mono- and di-topic complexes of each host with the sodium and potassium ions were analyzed. The K+-complexes exhibited relatively stronger binding efficiencies than Na+-complexes for both the monoand di-topic complexes of 1 and 2 comparing the efficiencies of the sodium and potassium complexes with an anisole and phenol. The mPW1PW91/6-31G(d,p) calculated distances between the oxygen atoms and the alkali metal ions were reported in the alkali-metal-ion complexes (1•Na+, 1•2Na+, 1•K+, 1•2K+, 2•Na+, 2•2Na+, 2•K+, 2•2K+). The BLYP/6-31G(d) calculated IR spectra of the host 1 and its mono-topic alkali-metal-ion complexes are compared.

【 授权许可】

Unknown