mPW1PW91 Conformational Study of Di-t-butyl-dinitro-tetramethoxysulfonylcalix[4]arene

作者：Choe Jong In^*

来源：Bulletin of the Korean Chemical Society, 2011, 32(1): 100-104.

DOI：10.5012/bkcs.2011.32.1.100

• mPW1PW91
• BLYP
• Conformer
• 1,3-Alternate
• Thiacalix[4]arene

The structures of the conformers for 1,3-di-t-butyl-2,4-dinitro-tetramethoxysulfonylcalix[4]arene (1) and 1,2-di-t-butyl-3,4-dinitro-tetramethoxysulfonylcalix[4]arene (2) were optimized using DFT BLYP and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the total electronic and Gibbs free energies and the differences between the various conformations (cone, partial-cone (PC), 1,2-alternate, and 1,3-alternate) of 1 and 2. For both compounds, the 1,3-alternate (1,3-A) conformers were calculated to be the most stable, which correlate very well with the experimental results. The orderings of the relative stability of 1 and 2 that resulted from the mPW1PW91/6-31G(d,p) calculations are the following: 1: 1,3-A (syn) > PC (syn) > PC (anti) > 1,2-A (anti) > CONE (syn); 2: 1,3-A (anti) > PC (anti)> PC (syn)> 1,2-A (anti)> 1,2-A (syn)> CONE (syn). The BLYP/6-31G(d) calculated IR spectra of the most stable 1,3-A conformers of 1 and 2 are compared.

• 出版日期2011-1-20