Journal ArticleDOI
Self-assembled molecular complexes and coordination polymers of CdII, hexamine, and monocarboxylates: structural analysis and theoretical studies of supramolecular interactions
Shantanu Hazra,Biswarup Sarkar,Subrata Naiya,Michael G. B. Drew,Antonio Frontera,Daniel Escudero,Ashutosh Ghosh +6 more
TLDR
In this paper, four new cadmium(II) complexes with hexamine (hmt) and monocarboxylate ions, benzoate (bz), phenylacetate (pa), or acetate (ac), were synthesized and characterized structurally.Abstract:
Four new cadmium(II) complexes [Cd2(bz)4(H2O)4(μ2-hmt)]·Hbz·H2O (1), [Cd3(bz)6(H2O)6(μ2-hmt)2]·6H2O (2), [Cd(pa)2(H2O)(μ2-hmt)]n (3), and {[Cd3(ac)6(H2O)3(μ3-hmt)2]·6H2O}n (4) with hexamine (hmt) and monocarboxylate ions, benzoate (bz), phenylacetate (pa), or acetate (ac) have been synthesized and characterized structurally. Structure determinations reveal that 1 is dinuclear, 2 is trinuclear, 3 is a one-dimensional (1D) infinite chain, and 4 is a two-dimensional (2D) polymer with fused hexagonal rings consisting of CdII and hmt. All the CdII atoms in the four complexes (except one CdII in 2) possess seven-coordinate pentagonal bipyramidal geometry with the various chelating bidentate carboxylate groups in equatorial sites. One of the CdII ions in 2, a complex that contains two monodentate carboxylates is in a distorted octahedral environment. The bridging mode of hmt is μ2- in complexes 1−3 but is μ3- in complex 4. In all complexes, there are significant numbers of H-bonds, C−H/π, and π−π interactions wh...read more
Citations
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Hexamethylenetetramine: An old new building block for design of coordination polymers
TL;DR: In this paper, the main structural and topological types of coordination polymers bearing hexamethylenetetramine (hmt) are summarized, showing that a diversity of metal-organic networks can be generated by facile self-assembly routes in aqueous medium and using rather simple chemicals.
Journal ArticleDOI
A Unique Example of Structural Diversity Tuned by Apparently Innocent o-, m-, and p-Nitro Substituents of Benzoate in Their Complexes of Mn(II) with 4,4′-Bipyridine: 1D Ladder, 2D Sheet, and 3D Framework
TL;DR: In this paper, four new Mn(II) coordination polymers have been synthesized by self-assembly of the primary ligands, benzoate and the o-, m-, and p-isomers of nitrobenzoates, respectively, together with 4,4′-bpy as the secondary spacer.
Journal ArticleDOI
Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies
TL;DR: Two new coordination solids [Cu2(μ2-Bz)4(CH3OH)2] have been synthesized and characterized using elemental analysis, TGA, spectroscopic (IR, UV-vis-NIR and ESR) and single crystal X-ray diffraction techniques.
Journal ArticleDOI
A Co-Crystal Strategy to Tune the Supramolecular Patterns and Luminescent Properties: Ten Well-Designed Salts Assembled by Arenedisulfonic Acid with Diverse Diamines
TL;DR: In this paper, the properties of the diamines can effectively influence the final structures of the arenedisulfonic acid through diverse noncovalent bonding interactio(s) with flexible aliphatic diamines.
Journal ArticleDOI
Host–guest supramolecular interactions in the coordination compounds of 4,4′-azobis(pyridine) with MnX2(X = NCS–, NCNCN–, and PF6–): structural analyses and theoretical study
TL;DR: Density functional theory (DFT) calculations are used to characterize a great variety of interactions that explicitly show the importance of host-guest supramolecular interactions for the stabilization of coordination compounds and creation of the fascinating three-dimensional (3D) architecture of the title compounds.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Functional porous coordination polymers.
TL;DR: The aim is to present the state of the art chemistry and physics of and in the micropores of porous coordination polymers, and the next generation of porous functions based on dynamic crystal transformations caused by guest molecules or physical stimuli.
MonographDOI
Supramolecular Chemistry: Concepts and Perspectives
TL;DR: From molecular to supramolescular chemistry: concepts and language of supramolecular chemistry, molecular recognition, information, complementarity molecular receptors - design principles and more.
Journal ArticleDOI
Reticular synthesis and the design of new materials
Omar M. Yaghi,Michael O'Keeffe,Nathan W. Ockwig,Hee K. Chae,Hee K. Chae,Mohamed Eddaoudi,Jaheon Kim +6 more
TL;DR: This work has shown that highly porous frameworks held together by strong metal–oxygen–carbon bonds and with exceptionally large surface area and capacity for gas storage have been prepared and their pore metrics systematically varied and functionalized.
Journal ArticleDOI
Electronic structure calculations on workstation computers: the program system turbomole
TL;DR: TURBOMOLE as discussed by the authors is a program system for SCF that takes full advantage of all discrete point group symmetries and has only modest I/O and background storage requirements.