A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, Computed Properties of C7H4BrF3, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 401-78-5, Name is 3-Bromobenzotrifluoride, molecular formula is C7H4BrF3. In an article, author is Yuan, Kun,once mentioned of 401-78-5.
Noncovalent interactions between O-6-corona[6]arene nanorings and fullerenes C-60 and C-70: atypical ring ball-shaped host-guest systems
The host-guest complexes formed with quasi-triangle-shaped O-6-corona[3]arene[3]tetrazine (T) or O-6-corona[3]arene[3]pyridazine (P) nanorings as hosts and sphere-like fullerene C-60 or C-70 as guests were investigated by density functional theory calculations with solvent effect (toluene, polarizable continuum model) being taken into account. Although the triangle-shaped host has no geometric advantage for the fullerene recognition, the stable P@C-60 (C-70) and T@C-70 have been experimentally detected. Therefore, on the point view of geometry features, O-6-corona[6]arenes@C-60 (C-70) can be regarded as a kind of atypical nano-sized host-guest systems. The geometry optimizations showed that fullerenes are not deeply encapsulated into the cavity of hosts O-6-corona[6]arenes but in a floating position on the cavities of hosts. The correlation between the binding energy (Delta E-cp) and cavity size of the host manifests that the steric effect between host and guest is the decisive factor to determine the thermodynamic stability. The thermodynamic information indicates that the host-guest binding processes are exothermic, enthalpy driven, and entropy opposed. Qualitative analysis based on the frontier orbital features shows that the recognition contributions brought by electron effect of charge transfer stabilization between the fullerene and the O-6-corona[6]arene nanorings can be basically excluded. Fluorescence emission spectroscopy of the free O-6-corona[6]arene molecules and their host-guest complexes formed with fullerenes (C-60 or C-70) were simulated by using time-dependent density functional theory. Additionally, the host-guest interaction regions were detected and visualized in real space based on the electron density and reduced density gradient. Furthermore, Hirshfeld surface analysis was used for the investigation on the O-6-corona[6]arenes@C-60 (C-70) host-guest interactions.
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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem