The dihalomethane-halide H 2 C(X)-X•••X -(X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)=NHC 6 H 2 Me 2 NH 2 }]X•CH 2 X 2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed

Bonding energies of 50 associates composed by neutral molecules (atoms) and bounded by various weak noncovalent interactions are calculated within the DFT framework using the PBE0/aug-cc-pVTZ combination. The electronic virial and electron density values at bond critical points together with their integrals over interatomic surfaces are tested to check their ability to estimate bonding energies. Two correlations schemes dealing with integrals over interatomic surface are suggested to estimate bonding energy of any noncovalent interaction. The physical meaning of explored and several known correlations is discussed. Methods to estimate interatomic surface integrals of electronic virial and electron density are proposed. © 2018 Wiley Periodicals, Inc.

Communications Figure 2. 14 N NMRs pectra of dinitrobi-1,2,5-oxadiazoles 1a and 1b in [D 6 ]acetone. Figure 3. X-ray crystal structure of 1a.Atoms are represented by ellipsoids at the 50% probability level. The short intramolecular contact corresponding to noncovalent interactions is shownbyd ashed lines.Figure 4. X-ray crystal structure of 1b.Atoms are represented by ellipsoids at the 50% probabilitylevel.