Fig. 3: Energy differences and noncovalent interactions obtained by various calculation methods. | Nature Communications

Fig. 3: Energy differences and noncovalent interactions obtained by various calculation methods.

From: A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors

Fig. 3

a Energy differences between PhM and PhM-H (\(\Delta E={E}_{{{{{{\rm{PhM}}}}}}}-{E}_{{{{{{\rm{PhM}}}}}}-{{{{{\rm{H}}}}}}}\)). The red bar represents that PhM-H is more stable than PhM, and the black bar denotes that PhM is more stable than PhM-H. The ones marked with stars are experimentally synthesized. b The values of the sum of van der Waals radii of two atoms (dv) minus the distance between the two atoms (d), Δd = dv–d. c The electrostatic interaction energy Eelec. d The orbital interaction energy E(2), which is maked black as its absolute value <1.00 kcal mol−1. e NBO overlap between the n-orbital and the σ*-orbital, in which the percentage represents the contribution of atomic orbitals participating in hybridization.

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