Fig. 5: Measuring aromaticity using the projection of orbital coefficient vector (POCV) method. | Nature Communications

Fig. 5: Measuring aromaticity using the projection of orbital coefficient vector (POCV) method.

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

Fig. 5

a Standard deviation (SD) value of POCV-computed π bond orders (Pπ) of planar molecules. b SD value of POCV-computed π bond orders (Pπ) of non-planar molecules. The POCV-computed π bond orders (Pπ) are represented using a sequential color map, where blue indicates higher POCV-computed π bond orders and white indicates lower POCV-computed π bond orders. Bonds shown in black color have been excluded from the SD calculations. The nucleus-independent chemical shift (NICS) values of corresponding molecular rings with numbered circles are listed and also compared with their SD values in Supplementary Table S1.

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