Directional noncovalent interactions

The term a-hole bonding refers to an electrostatically-driven, highly-directional noncovalent interaction between a positive region on an atom in one molecule and a negative portion of a second molecule, often a lone pair of a Lewis base. Complexes... 

It is also possible to combine the supermolecule and continuum approaches by using specific solvent molecules to capture the short-range effects (i.e., those involving specific noncovalent interactions between solute and solvent) and a reaction field to treat longer range effects.33-35 Alternatively, structures along the gas phase reaction coordinate can be immersed in a box of hundreds (or more) of explicit solvent molecules that are treated using force field approaches.36,37 Each type of method - the SCRF, solvent box, and supermolecule approaches - tests the importance of particular features of the solvent on the reactivity of the solute dielectric constant, multiple specific classical electrostatic interactions, and specific local directional noncovalent interactions, respectively. 

Pohtzer, R Murray, J. S. Clark, T. 2010. Halogen bonding an electrostatically-driven highly directional noncovalent interaction. Phys. Chem. Chem. Phys. 12 7748-7757. 

The biological self-assemblies inspired the chemists to design molecular recognition-directed supermolecules [3-6]. Multiple hydrogen-bonds between complementary molecular components and metal coordination interactions have been used to design small receptor-guest complexes [3], bulk supramolecular systems such as liquid crystals [7-10], and molecular cocrystals [11-18]. Supramolecular polymers are broadly defined as polymeric arrays of repeating molecular units which are assembled by reversible and directional noncovalent interactions [19,20]. This definition refers to their primary structures, and control on their secondary and ternary structures has not been a critical issue. 

Murray J, Lane P, Politzer P (2007) A predicted new type of directional noncovalent interaction. Int J Quantum Chem 107 2286-2292... 

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