摘要
采用密度泛函理论的B3LYP方法,以硅橡胶泡沫材料单体二甲基硅氧烷和甲基乙烯基硅氧烷为基础,对这2种单体和由其构成的4种短链结构进行了构型优化、能量计算、前沿轨道和振动分析等方面的理论计算探索,结果显示,当分子链结构中的原子排布更易形成共轭或等效于共轭的离域结构时,在遭受辐照等能量注入的情况下可将能量及时转移而一定程度上避免了链结构的断裂,分子链裂解的部位发生在共轭链段间隙处的可能性比较大,甲基乙烯基硅氧烷的引入并非一定会对材料的耐辐照稳定性起到增强作用.
The density functional theory (DFT) based hybrid-method B3LYP is used to study the chemical conformation, frontier molecule orbital, and spectral analysis of dimethyl siloxane (mono- A), methyl vinyl siloxane (mono-B), and four kinds of short chains, short as A2B1, A3B1, A3, and A4. It shows that the more possible stabilization, the more conjugated or semi-conjugated structure in the chains, and it maybe because energy can avert easily in the circumstances. When the chain splits, the transpirable point ought to be the gap of conjugated or semi-conjugated structures. Besides, there would not be linear relationship between the concentration of mono-B and the radiation stability of sili- cone foam.
出处
《分子科学学报》
CAS
CSCD
北大核心
2014年第5期427-431,共5页
Journal of Molecular Science
基金
中国工程物理研究院核物理与化学研究所科技创新基金资助项目(2009CX02)
国防基础科研计划资助项目(B1520110007)