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Molecules
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Coordination Polymers: Design Guidelines and Materials Perspective
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Coordination Polymers: Design Guidelines and Materials Perspective

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Inorganic Chemistry".

Deadline for manuscript submissions: closed (31 January 2024) | Viewed by 4394

Special Issue Editors

Prof. Dr. Chittaranjan Sinha

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Guest Editor
Department of Chemistry, Jadavpur University, Kolkata, India
Interests: coordination chemistry; sensor; photochromism; metal organic framework; drug design; photoluminescence; computation
Dr. Arnab Samanta

E-Mail Website
Guest Editor
Department of Chemical, Biological & Macro-Molecular Sciences, S N Bose National Centre for Basic Science, Kolkata, India
Interests: nanomaterials; photocatalysis; electrocatalysis; CO2 reduction; H2 evolution; toxic metal removal technology

Special Issue Information

Dear Colleagues,

Coordination polymers (CPs), organic–inorganic hybrid materials, have attracted interest worldwide for the last 30 years due to their technological advantages. These materials have applications ranging from gas absorption, gas separation, ions/molecules sensing, stimuli-responsive activity, photo salient features, electrocatalysis, photoluminescence, photocatalysis, and semiconducting to supercondcuctivity, supercpacitance, molecular wires, drug delivery, etc.  The energy crisis, sustainable development, and biological applications are some of the most potent fields of application of CPs. The design and synthesis of different kinds of new materials with diverse functionality, dimensionality, and applicability are emerging fields of recent research. This Special Issue aims to showcase the versatility of coordination polymers with reference to the impact of the structural architecture of hybrid materials in diverse laboratories to land applications which include mainly luminescence, sensing, conductivity, magnetism, drug delivery, etc. Overall, this issue will serve as a roadmap and framework for identifying new and exciting potential applications of crystal engineering.

Prof. Dr. Chittaranjan Sinha
Dr. Arnab Samanta
Guest Editors

Manuscript Submission Information

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Keywords

  • coordination networks
  • multifunctional properties
  • stimuli-response activities
  • photo salient effect
  • HER and CO2 RR

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Published Papers (2 papers)

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Research

26 pages, 10884 KiB  
Article
The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex
by Wajid Hussain, Maroof Ahmad Khan, Zhongkui Li, Muhammad Javed Iqbal, Mubashar Ilyas and Hui Li
Molecules 2023, 28(9), 3709; https://doi.org/10.3390/molecules28093709 - 25 Apr 2023
Cited by 4 | Viewed by 2153
Abstract
The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; [...] Read more.
The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV Eg (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λmax, (in case of B3LYP/LANL2MB λmax is higher), H2-l-ala NDI have 3.387 eV Eg and 375 nm λmax, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (Eg). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H2-l-ala NDI, in addition to their influences on NLO characteristics. Full article
(This article belongs to the Special Issue Coordination Polymers: Design Guidelines and Materials Perspective)
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16 pages, 5174 KiB  
Article
Anion-Induced Structural Diversity and Optical Chromism in a Series of Cyano-Bridged Heterometallic 3d-4f Coordination Polymers
by Flavia Artizzu, Luca Pilia, Angela Serpe, Dimitrije Mara, Maria Francesca Casula, Luciano Marchiò and Paola Deplano
Molecules 2023, 28(6), 2871; https://doi.org/10.3390/molecules28062871 - 22 Mar 2023
Cited by 5 | Viewed by 1798
Abstract
The self-assembly reaction of the neutral dicyano-bis(1,10-phenanthroline) iron(II) complex with lanthanide ions (Ln = Eu(III), Gd(III), Er(III)) provided two different classes of heterometallic cyano-bridged 3d-4f architectures depending on the nature of the counteranion, irrespective of the size of the 4 [...] Read more.
The self-assembly reaction of the neutral dicyano-bis(1,10-phenanthroline) iron(II) complex with lanthanide ions (Ln = Eu(III), Gd(III), Er(III)) provided two different classes of heterometallic cyano-bridged 3d-4f architectures depending on the nature of the counteranion, irrespective of the size of the 4f metal ion. Tetranuclear oligomers with a squared Fe2Ln2 core were isolated when using nitrate salts, whereas unusual 1D polymeric chains were obtained when resorting to triflate salts under the same synthetic conditions. It is shown that the different structural motifs have a remarkable impact on the thermal stability and the optical properties of the compounds, which display a notable optical ipsochromism of the parent Fe(II) complex upon coordination with the Ln ion. This effect is significantly more pronounced in the polymeric chain than in the Fe2Ln2 oligomer both in solution and in the solid state. Structural evidence suggests that this behavior is likely related to the geometry of the CN-Ln bridge. On the other hand, more extended π-stacking interactions in the oligomer give rise to a broad charge-transfer absorption (600–1500 nm), making this compound promising as NIR absorber. Density Functional Theory calculations and electrochemical studies demonstrate that the observed negative chromism originates from the stabilization of a mixed metal/cyanide character HOMO with respect to a phenanthroline-centered LUMO. Full article
(This article belongs to the Special Issue Coordination Polymers: Design Guidelines and Materials Perspective)
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