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- Title
Ring Structures of Silicone Oligomers: a Density Functional Theory Study.
- Authors
CHENG Xueli; ZHAO Yanyun; HAN Yinfeng; ZHANG Jianping
- Abstract
Silicones can be cross-linked to materials with a wide variety of properties. In this work, the ringed oligomers of [SiO(OH)2]' as well as the stacked structures of trimer and the linear strands of the dimer and trimer were investigated systematically at B3LYP/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.
- Subjects
OLIGOMERS; TETRAMERS (Oligomers); DENSITY functional theory; MOLECULAR theory; MOLECULAR dynamics; TETRAHEDRA
- Publication
Journal of Donghua University (English Edition), 2017, Vol 34, Issue 5, p646
- ISSN
1672-5220
- Publication type
Article