mPW1PW91 Conformational Study of Dibromo-Tetramethoxy-Dioxocalix[4]Arene%26apos;s Stereoisomers

作者：Ham Seung Wook^*; Choe Jong In

来源：Journal of Computational and Theoretical Nanoscience, 2013, 10(8): 1706-1713.

DOI：10.1166/jctn.2013.3113

• mPW1PW91
• Conformer
• Stereoisomer
• 1,2-Alternate
• Dibromodioxocalix[4]Arene

The structures of the conformers of dibromo-tetramethoxy-dioxocalix[4]arene (1 and 2) and tetramethoxy-dioxo-bis(trifluoroethoxy)calix[4]arenes (3 and 4)%26apos;s stereoisomers were optimized through mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculations. The total electronic and Gibbs free energies of the various conformations (cone, partial-cone, 1,2-alternate, and 1,3-alternate) of the cis and trans isomers of the distal (1) and proximal (2) forms were analyzed. The 1,2-alternate conformer of the trans distal form (1(trans,1,2-alt)) was calculated to be the most stable of the all various conformational stereoisomers of 1 and 2. The total electronic energies of the various conformations of the cis and trans isomers of the distal (3) and proximal (4) forms were also analyzed. The proximal isomer (4(cis,PC)) was the most stable as a partial cone of its cis form among the various conformational stereoisomers of 3 and 4. These calculated structures agreed well with experimental results. IR spectra were calculated at the mPW1PW91/6-31G(d,p) level for each of the distal (1) and proximal (2) forms%26apos; most stable conformers.

• 出版日期2013-8