TY - JOUR
AU1 - James, Anto
AU2 - Swathi, Rotti Srinivasamurthy
AB - Assembly of molecular systems into extended frameworks guided by weak non-covalent interactions is a hot topic of research in supramolecular chemistry. Herein, by an orchestration of intermolecular interactions guided by halogen bonding, we propose a computational designer strategy to steer the growth of graphyne-like molecular assemblies. Toward this, we analyze the halogen-bonded molecular assemblies of 1,3,5-triazine-based and benzene-1,3,5-tricarbonitrile-based monomers into graphyne-like and graphdiyne-like frameworks. The underlying halogen bonding interactions are quantified by way of intermolecular interaction energies and rationalized by way of molecular electrostatic potential and natural energy decomposition analysis, which allows for the separation of total intermolecular interaction energies into various components. The energetics of complexation indicate that, for the cyano-aromatic-based two-dimensional frameworks, iodo-substituted assemblies are stronger than the corresponding hydrogen-bonded assemblies and for the carbon nitride-based two-dimensional frameworks, bromo- and iodo-substituted assemblies are stronger than the hydrogen-bonded counterparts.
TI - Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures
JF - Theoretical Chemistry Accounts
DO - 10.1007/s00214-023-02987-w
DA - 2023-05-01
UR - https://www.deepdyve.com/lp/springer-journals/halogen-bonding-a-designer-strategy-for-graphyne-like-two-dimensional-ALb3amCchd
VL - 142
IS - 5
DP - DeepDyve
ER -