Fig. 6: Prediction on reactivity vectors of carbenes 17 and 18. | Nature Communications

Fig. 6: Prediction on reactivity vectors of carbenes 17 and 18.

From: An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors

Fig. 6

a The 2D graph of nucleophilic carbene (σ2π0). b Predicting the nucleophilic vectors \(\overrightarrow{{{{{\bf{F}}}}}^{-}}\) (red arrows) and the corresponding maximum value \(\overrightarrow{{{{{\bf{F}}}}}_{{{{\bf{m}}}}{{{\bf{a}}}}{{{\bf{x}}}}}^{-}}\) (yellow arrow). c The distribution of reactivity vectors \(\overrightarrow{{{{\bf{F}}}}}\) (gray circle), \(\overrightarrow{{{{{\bf{F}}}}}^{+}}\) (blue square), and \(\overrightarrow{{{{{\bf{F}}}}}^{-}}\) (red triangle) associated with the directions in the semicircle area selected by the same angle with the two C-N bonds. d The 2D graph of electronic carbene (σ0π2). e The electrophilic vector \(\overrightarrow{{{{{\bf{F}}}}}^{+}}\) (blue arrows) and the corresponding maximum value \(\overrightarrow{{{{{\bf{F}}}}}_{{{{\bf{m}}}}{{{\bf{a}}}}{{{\bf{x}}}}}^{+}}\) (yellow arrow). f The distribution of reactivity vectors \(\overrightarrow{{{{\bf{F}}}}}\) (gray circle), \(\overrightarrow{{{{{\bf{F}}}}}^{+}}\) (blue square), and \(\overrightarrow{{{{{\bf{F}}}}}^{-}}\) (red triangle) associated with the directions in the semicircle area selected by the same angle with the two C-P bonds. Source data are provided as a Source Data file.

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