In 2022,Rahali, Seyfeddine; Belhocine, Youghourta; Allal, Hamza; Bouhadiba, Abdelaziz; Assaba, Ibtissem Meriem; Seydou, Mahamadou published an article in Structural Chemistry. The title of the article was 《A DFT investigation of the host-guest interactions between boron-based aromatic systems and β-cyclodextrin》.Formula: C12H17BO2 The author mentioned the following in the article:
D. functional theory calculations including dispersion at BLYP-D3(BJ)/def2-SVP level of theory were performed for a series of systems based on cyclodextrin complexation with boron-based aromatic compounds Elaborated investigations were carried out using different quantum chem. parameters such as computed complexation energies, theor. association constants, and natural bond orbital (NBO) anal. Several configurations and inclusion modes were considered in this work. The calculated complexation energies were consistent with the exptl. classification of these systems on the basis of occurring interactions. Reduced d. gradient (RDG) and independent gradient model (IGM) approaches determined the nature and strength of non-covalent interactions which played a central role in the formation of the complexes. Thus, phenylboronic acid (PBA) and benzoxaborole (Bxb) act mainly as hydrogen-bonded complexes with β-cyclodextrin, while mainly Van der Waals (vdW) interactions stabilize both catechol (PhBcat) and pinacol esters of phenylboronic acid (PhBpin) complexes. The ferroceneboronic acid (FcBA) exhibits a mixture of H-bonds and vdW interactions with β-cyclodextrin. In the part of experimental materials, we found many familiar compounds, such as 4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane(cas: 24388-23-6Formula: C12H17BO2)
4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane(cas: 24388-23-6) can be used to prepare sulfinamide derivatives by reacting with diethylaminosulfur trifluoride (DAST) and potassium phenyltrifluoroborate.Formula: C12H17BO2
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