文献类型：期刊文献

英文题名：Chemical structure stabilities of a SixFy(x≤ 6,y≤ 12) series

作者：Tang, An-Jiang Huan, Qi-Shan Tang, Shi-Yun Wei, De-Ju Guo, Jun-Jiang Zhao, Yu-Han

第一作者：唐安江

通信作者：Tang, An-jiang|[14440b1940b3f6c20a9d7]唐安江;

机构：[1] School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, China; [2] School of Chemistry and Chemical Engineering, Guizhou University, Guiyang, China

第一机构：贵州理工学院化学工程学院

通信机构：School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, China|贵州理工学院化学工程学院;贵州理工学院;

年份：2021

卷号：11

期号：35

起止页码：21832-21839

外文期刊名：RSC Advances

收录：EI(收录号：20212610570432);Scopus(收录号：2-s2.0-85108722270)

语种：英文

外文关键词：Chemical stability - Infrared spectroscopy - Nucleophiles - Chemical analysis - Silicon - Molecular orbitals

摘要：In this paper, we construct a SixFy(x≤ 6,y≤ 12) series optimised at the B3LYP/6-31G(d,p) level. At the same level, we perform frontline molecular orbital (FMO), Mayer bond order (MBO), molecular surface electrostatic potential (MS-EPS) and natural population analysis (NPA) calculations to study the chemical structure stabilities of these SixFymolecules. The FMO and MBO results demonstrate that the chemical structure stabilities of the SixFy(x≤ 6,y≤ 12) series are ranked (from strong to weak) as SiF4> Si2F6> Si3F8> Si4F10> SiF2> Si5F12> Si3F6(ring) > Si5F10(ring) > Si6F12(ring) > Si4F8(ring). Furthermore, the chemical structure stabilities of the chains are stronger than those of the rings, while the number of silicon atoms is the same. In addition, infrared spectroscopy analysis shows that SiF4is the most stable among the SixFy(x≤ 6,y≤ 12) series, followed by Si2F6, and SiF2is unstable. The experimental results are consistent with theoretical calculations. Finally, the MS-EPS and NPA results indicate that compounds in the SixFy(x≤ 6,y≤ 12) series tend to be attacked by nucleophiles rather than by electrophiles; also, they show poor chemical structure stability when encountering nucleophiles. ? The Royal Society of Chemistry 2021.