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Structural Criteria for the Rational Design of Selective Ligands. 2. Effect of Alkyl Substitution on Metal Ion Complex Stability with Ligands Bearing Ethylene-Bridged Ether Donors.
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The calculated degree of binding site organization for metal ion complexation afforded by these connecting structures is shown to correlate with known changes in complex stability caused by alkyl substitution of crown ether macrocycles.Abstract:
A novel approach is presented for the application and interpretation of molecular mechanics calculations in ligand structural design. The methodology yields strain energies that (i) provide a yards...read more
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The role of donor group orientation as a factor in metal ion recognition by ligands
TL;DR: In this paper, the role of donor group orientation in polyamine and polyether ligand structures is investigated. Butler et al. focus on the last factor with a detailed discussion of how molecular mechanics has been used to investigate the role.
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Design and synthesis of rhodamine based chemosensors for the detection of Fe3+ ions
Narendra Reddy Chereddy,Koorathota Suman,Purna Sai Korrapati,Sathiah Thennarasu,Asit Baran Mandal +4 more
TL;DR: The number and nature of coordinating entities as well as the size of chelating cavity in rhodamine based chemosensors were tuned to enhance the selectivity and sensitivity for Fe3+ ions as mentioned in this paper.
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Fit and misfit between ligands and metal ions
Peter Comba,Wolfgang Schiek +1 more
TL;DR: In this paper, a review of approaches to predict structures and properties of metal ligands is presented, including ligand preorganization, complementarity, flexibility, elasticity and energization.
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Strains and stresses in coordination compounds
TL;DR: In this paper, the possible ways to induce strain in coordination compounds and quantification of steric effects and their influence on molecular properties are discussed and methods that allow the prediction of these molecular properties based on experimentally determined or computed structures are described in detail.
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Deliberate design of ligand architecture yields dramatic enhancement of metal ion affinity.
Gregg J. Lumetta,Brian M. Rapko,Priscilla A. Garza,Benjamin P. Hay,Robert D. Gilbertson,Timothy J. R. Weakley,James E. Hutchison +6 more
TL;DR: Molecular mechanics analyses show that the unfavorable enthalpic and entropic terms are eliminated by the use of the novel bicyclic architecture found in 3,9-diaza-3, 9-dimethylbicyclo[4.4.0]decane-2,10-dione (7).
References
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Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
TL;DR: The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations as mentioned in this paper.
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Supramolecular Chemistry—Scope and Perspectives Molecules, Supermolecules, and Molecular Devices (Nobel Lecture)
TL;DR: Developments in molecular and supramolecular design and engineering open perspectives towards the realization of molecular photonic, electronic, and ionic devices that would perform highly selective recognition, reaction, and transfer operations for signal and information processing at the molecular level.
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