Fig. 2: Optimised structures of the two extreme forms of the encounter complex comprising P(mes)3 and B(C6F5)3. | Nature Communications

Fig. 2: Optimised structures of the two extreme forms of the encounter complex comprising P(mes)3 and B(C6F5)3.

From: Quantifying interactions in the active encounter complex of frustrated Lewis pairs

Fig. 2

a The “active encounter complex” with the phosphine lone pair pointing directly towards the borane p orbital. b The non-reactive encounter complex with the phosphine lone pair pointing away from the borane p orbital. Calculations were carried out at the B97D3(BJ)/Def2-SVP level of theory.

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