引用本文:
梁伟根, 严继民, 胡日恒. 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[J]. 物理化学学报,
1992, 8(01): 33-38.
doi:
10.3866/PKU.WHXB19920108
Citation: Liang Wei-Gen, Yan Ji-Min, Hu Ri-Heng. On Intramolecular NON-Bonded Interaction of 1,1-Difluoroethane and 1,2-Difluoroethane[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 33-38. doi: 10.3866/PKU.WHXB19920108
Citation: Liang Wei-Gen, Yan Ji-Min, Hu Ri-Heng. On Intramolecular NON-Bonded Interaction of 1,1-Difluoroethane and 1,2-Difluoroethane[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 33-38. doi: 10.3866/PKU.WHXB19920108
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
摘要:
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。
English
On Intramolecular NON-Bonded Interaction of 1,1-Difluoroethane and 1,2-Difluoroethane
Abstract:
An ab initio PD/LSF and (exp-6-1) model has been used to deal with intramolecular non-bonded interaction of 1,1-difluoro-ethane and 1.2-difluoroethane. It is concluded that the energy difference of isomers comes from intramolecular non-bonded inter-acion between the atoms. This model provides a useful, simple and easily understood approximation to intramolecular non-bon-ded interaction.
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