1,1-二氟乙烷和1,2-二氟乙烷分子内原子间非键相互作用(英文)

ON INTRAMOLECULAR NON-BONDED INTERACTION OF 1,1-DIFLUOROETHANE AND,1,2-DIFLUOROETHANE

用从头算势诱导极小二乘拟合(PD/LSF)和(exp-6-1)函数研究了1.1-二氟乙烷和1,2-二氟乙烷分子内非键原子间的相互作用。计算结果表明,同分异构体的能量稳定性差,在于分子内非键原子间的相互作用。该模式提供了一种简单、实用的研究分子内非键相互作用的方法。

An ab initio PD/LSF and (exp-6-1) model has been used todeal with intramolecular non-bonded interaction of 1,1-difluoro-ethane and 1.2-difluoroethane. It is concluded that the energydifference of isomers comes from intramolecular non-bonded inter-acion between the atoms. This model provides a useful, simpleand easily understood approximation to intramolecular non-bon-ded interaction.