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用量子化学密度泛函理论B3LYP方法结合6-311G(d,p)基组和自洽反应场(SCRG)极化连续介质模型(PCM)对1,7-二氧杂螺[5.5]十一烷的异头效应进行了理论研究.结果表明,1,7-二氧杂螺[5.5]十一烷的3种异构体中,A表现为双异头效应,B表现为单异头效应,C没有明显的异头效应.在气相条件下,A和B的异头效应能分别为36.0和19.7kJ/mol.在水溶液中,A和B的异头效应能分别为26.4和14.0kJ/mol.溶剂的介电常数和偶极矩越大,A和B的异头效应能越大.
Quantum chemical density functional theory (B3LYP) coupled with 6-311G (d, p) group and self-consistent reaction field (SCRG) polarization continuum model (PCM) Alkanes have been studied theoretically.The results showed that A showed double anisotropy and B exhibited single anisotropy among the three isomers of 1,7-dioxaspiro [5.5] undecane , And there is no obvious anisotropic effect on A and B. Under the gas phase conditions, the anisotropic effects of A and B are 36.0 and 19.7 kJ / mol, respectively, and the anomeric effects of A and B in aqueous solution are 26.4 and 14.0 kJ / mol. The larger the dielectric constant and the dipole moment of the solvent, the greater the effect of A and B on the anomeric effect.