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, AJ[1]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang, Peoples R China;[2]Guizhou Univ, Sch Chem & Chem Engn, Guiyang, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang, Peoples R 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：;WOS:【SCI-EXPANDED(收录号:WOS:000665644000060)】；

基金：This work was supported by the National Natural Science Foundation of China (No. 21766005), the Science and Technology Planning Project of Guizhou Province (No. Qian Ke He Ping Tai Ren Cai [2019] 5609 and Qiankehezhicheng [2021]Yiban 493), Guizhou Provincial Key Laboratory of Energy Chemistry (Qianjiaohe KY Zi[2017] 009), the GIT Academic Seedling Training and Innovation Exploration Project (No. GZLGXM-11).

语种：英文

外文关键词：Chemical analysis - Chemical stability - Crystal atomic structure - Infrared spectroscopy - Molecular orbitals - Nucleophiles

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 SixFy molecules. 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 SiF4 is the most stable among the SixFy (x <= 6, y <= 12) series, followed by Si2F6, and SiF2 is 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.