ArticleThe journal of physical chemistry. A2014
Cooperative effects and optimal halogen bonding motifs for self-assembling systems.
Article in The journal of physical chemistry. A, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Theoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds.Scientific reports · 2023Article
- "Anti-Electrostatic" Halogen Bonding.Angewandte Chemie (International ed. in English) · 2020Article
- Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex.Frontiers in chemistry · 2020Article
- Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.Journal of computational chemistry · 2015Article
- Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.Journal of the American Chemical Society · 2015Article
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3 authors.
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Abstract
Halogen bonding, due to its directionality and tunable strength, is being increasingly utilized in self-assembling materials and crystal engineering. Using density functional theory (DFT) and molecular mechanics (OPLS/CM1Ax) calculations, multiply halogen bonded complexes of brominated imidazole and pyridine are investigated along with their potential in construction of self-assembling architectures. Dimers with 1-10 halogen bonds are considered and reveal maximal binding energies of 3-36 kcal/mol. Cooperative (nonadditive) effects are found in complexes that extend both along and perpendicular to the halogen bonding axes, with interaction energies depending on polarization, secondary interactions, and ring spacers. Four structural motifs were identified to yield optimal halogen bonding. For the largest systems, the excellent agreement found between the DFT and OPLS/CM1Ax results supports the utility of the latter approach for analysis and design of self-assembling supramolecular structures.
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