Chemical structure stabilities of a Si_xF_y(x≤ 6,y≤ 12) series

Abstract

The chemical structure stabilities of a set of SixFy (x ≤ 6, y ≤ 12) compounds were explored using theoretical and experimental methods.

Which Type of Pincer Complex Is Thermodynamically More Stable? Understanding the Structures and Relative Bond Strengths of Group 10 Metal Complexes Supported by Benzene-Based PYCYP Pincer Ligands

“…Additionally, the electron density (ρ) and potential energy density ( V ) at the bond critical point (BCP) may also provide useful information for the relative bond strength. For chemical bonds formed between the same two atoms, a higher MBO value means stronger bonding; a more positive ρ value or a more negative V value usually correlates with stronger interactions . According to the MBO analysis results (Table ), the Ni–C ipso bond strength in complexes [2,6-( t Bu 2 PY) 2 C 6 H 3 ]­NiCl (Y = CH 2 , NH, S/O, O) increases following the linker series of CH 2 < NH < S/O < O, consistent with the decreasing trend in bond length observed through the survey of crystallographic data.…”

Study on Pyrolytic Mechanisms of n-Perfluorosilanes SinF2n+2 (2 ≤ n < 6) and Perfluorocyclosilanes SinF2n (3 ≤ n ≤ 6)

“…In this paper, Gaussian 09 is used to optimize the structures of n -perfluorosilanes Si n F 2 n +2 (2 ≤ n < 6) and perfluorocyclosilanes Si n F 2 n (3 ≤ n ≤ 6) at the B3LYP/6-31­(d, p) level, with the optimized structures and the parameters of the bond length and the bond angle shown in our companion paper, and the theoretical predictions of their pyrolytic mechanisms are presented. All possible kinetic reaction paths during the pyrolysis are predicted.…”

“…Due to the particularity of the Si–F bond, from the 1960s to the present, there have been various research reports on silicon–fluorine series, especially the various applications of SiF 2 and SiF 4 polymers. − Recently, the teams of Sen et al and Sinhababu et al also studied the separation of the stable SiF 2 monomer using a cyclic alkyl amino carbon (cAAC) ligand, but there exists no single, direct, and specific analysis of the intermediate change process. In our companion paper, we have first studied that there may be Si x F y ( x ≤ 6, y ≤ 12) series at different temperatures, mainly including Si n F 2 n +2 (2 ≤ n < 6), Si 2 F 6 , Si 3 F 8 , Si 4 F 10 , and Si 5 F 12 , and Si n F 2 n (3 ≤ n ≤ 6), Si 3 F 6 , Si 4 F 8 , Si 5 F 10 , and Si 6 F 12 . We have analyzed and compared their stabilities, but their change paths have not been studied.…”

Effect of external electric field on hexadiene homolog C6H6(SiF2)3

“…Cyclo [18]carbon is a circular molecule purely composed of 18 sp-hybridized carbon atoms; it possesses 18 in-plane and 18 out-of-plane globally delocalized π electrons, while C 6 H 6 (SiF 2 ) 3 was prepared by Timms et al 11 in 1966 by freezing SiF 2 and C 6 H 6 under liquid nitrogen and then by distillation at 140 C. The molecular structure is shown in Figure 1. Tang et al 12 studied the stability of SiF 2 and other silicon-fluorine series, and Sen and Roesky 13 also studied the separation of stable SiF 2 monomer using cyclic alkyl amino carbon (cAAC) ligand, but its application has not been carried out. We can see that C 6 H 6 (SiF 2 ) 3 has a benzene ring, and SiF 2 -SiF 2 -SiF 2 chain is added to the para position of the benzene ring, presenting a three-dimensional shape with π electrons and the hetero-chain structure.…”

“…The molecular structure is shown in Figure 1. Tang et al 12 studied the stability of SiF 2 and other silicon‐fluorine series, and Sen and Roesky 13 also studied the separation of stable SiF 2 monomer using cyclic alkyl amino carbon (cAAC) ligand, but its application has not been carried out. We can see that C 6 H 6 (SiF 2 ) 3 has a benzene ring, and SiF 2 ‐SiF 2 ‐SiF 2 chain is added to the para position of the benzene ring, presenting a three‐dimensional shape with π electrons and the hetero‐chain structure.…”