Low pKa Phosphido-Boranes Capture Carbon Dioxide with Exceptional Strength: DFT Predictions Followed by Experimental Validation

We have developed a class of phosphido-boranes (BoPh's) with formula X+[R2PBH3-] that bind CO2 with exceptional strength (ΔG = -8.2 to -24.0 kcal/mol) at ambient conditions. We use quantum mechanics (QM) to determine how the choice of electron-donating versus electron-withdrawing ligand impacts...

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Veröffentlicht in:	The journal of physical chemistry letters 2024-10, Vol.15 (43), p.10909
Hauptverfasser:	Riasati, Aarya D, Musgrave Iii, Charles B, Yeboah, Nathaniel, Prokofjevs, Aleksandrs, Goddard Iii, William A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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