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首页> 外文期刊>Bulletin of the Korean Chemical Society >Theoretical Study on the Conformations of Homooxacalix[4]arenes
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Theoretical Study on the Conformations of Homooxacalix[4]arenes

机译：均氧杂lix [4]芳烃构象的理论研究

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摘要

The conformational preference of tetrahomodioxacalix[4]arenes with three different para substituents on the phenolic ring has been investigated by using ab initio molecular orbital theory(RHF/6-31G~*)and density functional theory(B3LYP/6-31G~*).The stability order is predicted to be cone > C-l,2-alternate > partial cone > 1,3-alternate > COC-l,2-alternate.The distorted cone conformation is found to be most stable in a gas phase and the calculated results are in agreement with the reported ~1H NMR and X-ray experimental observations.The substitution of methylene with dimethyleneoxa bridges increases the size of the annulus of the molecule,its conformational mobility,and the number of hydrogen bonding patterns.The thermodynamic stability and the conformational characteristics of tetrahomodioxacalix[4]arenes are discussed in regards of the number of phenolic hydrogen bonding patterns and the polarity of a molecule.The substituent effects on the para position of the phenolic ring are also introduced.
机译：利用从头算分子轨道理论（RHF / 6-31G〜*）和密度泛函理论（B3LYP / 6-31G〜*），研究了在酚环上具有三个对位取代基的四高二氧杂acalix [4]芳烃的构象偏好。预测稳定性顺序为锥> Cl，2-交替>部分锥> 1,3-交替> COC-1,2-交替。发现扭曲的锥构象在气相中最稳定，并且计算得出结果与已报道的〜1 H NMR和X射线实验观察结果相符。用二亚甲基氧杂桥取代亚甲基会增加分子环的大小，构象迁移率和氢键合模式的数量。从酚氢键的数目和分子的极性等方面讨论了四homoxoxacalix [4]芳烃的构象特征。还研究了取代基对酚环对位的影响。介绍。

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