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- W2080962854 abstract "Abstract A novel cycloadduct of 1-boryl-3,4-dimethylphosphole was prepared by reaction of 3,4-dimethylphospholyl anion with monobromoborane–methylsulfide complex (CH 3 ) 2 S · BH 2 Br at −60 °C. It was characterized as a six-membered trimer by spectroscopic means, and its structure confirmed by an X-ray crystal analysis and quantum chemical calculations. Density functional theory calculations (B3LYP) showed that the cyclic trimer is by far more stable than the monomer, dimers or open-chain forms. Various molecular and spectroscopic properties of the borylphosphole monomer and trimer were evaluated. In particular, the changes of the 31 P NMR chemical shifts upon oligomerization were examined. The six-membered ring was demonstrated to exist preferentially in a chair-like conformation. Computed NMR chemical shifts ( 1 H, 13 C and a lesser extent 31 P) appear to be a highly sensitive analytical tool for distinguishing ring conformations having only small energy differences." @default.
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- W2080962854 date "2006-09-01" @default.
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- W2080962854 title "1-Boryl-3,4-dimethylphosphole trimer: Synthesis, crystal structure and quantum chemical calculations" @default.
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- W2080962854 doi "https://doi.org/10.1016/j.jorganchem.2006.06.011" @default.
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