Ring Structures of Silicone Oligomers:a Density Functional Theory Study

摘要

Silicones can be cross-linked to materials with a wide variety of properties.In this work,the ringed oligomers of [SiO(OH)_2]nas well as the stacked structures of trimer and the linear strands of the dimer and trimer were investigated systematically at B3 LYP/6-311 + + G(d,p) level combined with the conductor-like screening model(CPCM).This theoretical model reveals that,(1) SiO(OH)_2 will condense to stable ringed structures with SiO tetrahedrons;(2) in the ringed octamer [SiO(OH)_2]8,the macrocycle begins to pucker drastically;(3) from the linear strands of SiO rings it can be seen that the longer the chain is,the greater the energies decrease;(4) in [SiO(OH)_2]n(n ≥5) and in the strands of ringed oligomers,the highest occupied molecular orbitals(HOMOs) are primarily the n orbitals of the lone-pair electrons of oxygen atoms,so there are no delocalized π bonds.