A theoretical study of substitution effects on halogen–π interactions

Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties

“…In Figure S2, we represented the calculated values of ρ BCP against the corresponding interaction energies. They show a linear relationship, which is similar to the previously observed correlations in other σ-hole bonded complexes [43]. On the other hand, the values of the Laplacian at the BCPs are all positive, which correspond to a local depletion of the electron density from the bonding region.…”

Mutual influence between anion–π and pnicogen bond interactions: The enhancement of P⋯N and P⋯O interactions by an anion–π bond

“…Table S1 shows that Pn-bond distances in the ternary complexes 13-20 are predicted to lie in the range 2.81-2.87 Å and 2.86-2.97 Å for P···N and P···O, respectively. For a given Y, the compounds containing nitrogen atoms (13)(14)(15)(16) form shorter Pn-bond distances than the oxygen-containing compounds (17)(18)(19)(20), which reveals that nitrogen atom is a better Pn-bond acceptor than oxygen.…”

“…While hydrogen-bonding has been acknowledged for a long time, however, considerable attention has been paid recently to other intermolecular interactions. Currently, halogen-bonding [5][6][7][8][9][10][11][12][13][14][15] is becoming one of the most intensively investigated of such interactions, due to its extensive potential applications in molecular recognition, drug design and crystal engineering. It is an interaction between a halogen atom (X) in one molecule and an atom with an excess of electron charge density in another molecule.…”

An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor

“…This electrondeficient region deficiency has been labeled a r-hole, because it arises opposite a r bond [2][3][4][5][6]. This positive region can interact electrostatically with negative sites on the same or more often other molecules, giving rise to noncovalent halogen bonding [7][8][9][10]. Thus, halogen bonding is a subset of r-hole bonding.…”