Journal of the Korean Chemical Society(2009), volume 53, issue 5

Journal of the Korean Chemical Society

Jong In Choe¹  Kwangho Kim¹ 

关键词: DFT B3LYP;    mPW1PW91;    Conformer;    Thiacalix[4]crown-5-ether;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Molecular structures of the various conformers for the 1,3-dimethoxy-p-tert-butylthiacalix[4] crown-5-ether (3) were optimized by using DFT B3LYP/6 - 31 + G(d,p) and mPW1PW91/6 - 31 + G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the energy differences and structures of eight in/out orientations (cone_oo, cone_oi, pc_oo, pc_io, pc_oi, pc_ii, 13a_oo, 13a_io) of two methoxy groups in three major conformations (cone, partial-cone and 1,3-alternate). The 13a_oo (out-out orientation of the 1,3-alternate conformer) is calculated to be the most stable among eight different conformations of 3, and in accord with the experimental result. The ordering of relative stability resulted from the mPW1PW91/6 - 31 + G(d,p) calculation method is following: 13a_oo > 13a_io¡­pc_io¡­cone_oo > cone_oi¡­pc_oo¡­pc_oi > pc_ii.

【 授权许可】

Unknown