The structure of sulphur cyanide pentafluoride, SF5CN, in the gas phase

Structures and Thermodynamics of the Sulfuranes SF3CN and SF2(CN)2 as well as of the Persulfurane SF4(CN)2 − An ab initio MO Study by the G3(MP2) Method

“…The calculated bond lengths of trans-SF 4 (CN) 2 are in fair agreement with the experimental data reported for the related molecule SF 5 CN, [5] although ab initio MO calculations at the MP2(full)/6-31G(d) level slightly overestimate the internuclear distances. In addition, the bonds become progressively shorter as the fluorine content of the molecule increases.…”

“…According to a combined electron diffraction and microwave spectroscopic investigation the molecule SF 5 CN has C 4v symmetry in the gas phase. [5] While gaseous SF 5 CN is stable up to 350°C in a flow reactor at low pressures, [4] the related compound SF 4 (CN) 2 has never been prepared. The same holds for the other members of the series SF 6Ϫx (CN) x with x Ͼ 2.…”

“…[2] In addition, numerous mixed derivatives of the types SF 3 X and SF 5 X have been prepared. [3] Fluorination of either dirhodane (SCN) 2 or SF 3 CN by elemental fluorine produces SF 5 CN, see Equations (1) and (2). [4Ϫ6] (SCN) 2 ϩ5 F 2 Ǟ 2 SF 5 CN…”

“…The corresponding transition state (TS1) is shown in Figure 2. The activation Ϫ1 for the reaction according to Equation (5). Evidently, these energies are unrealistically high since, for instance, the homolytic dissociation of SF 6 into SF 5 and an F atom requires a reaction enthalpy of only 453 kJ·mol…”

An improved synthesis of SF5(CN) and its cycloaddition reaction with SNSAsF6. Crystal structure of F5SCNSNSAsF6 and electron spin resonance spectrum of F5SCNSNS?

“…le Finally the structure of SF,(CN) was determined in the gas phase by electron diffraction and microwave spectroscopy. 2 In order to study further properties of SF,(CN) it was necessary to find a higher-yield synthesis from the precursor SF3(CN),, which is now reported. This made it possible to explore the chemistry of SF,(CN) and to determine its physical properties more accurately.…”