Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction via DFT study

This work highlights the theoretical elucidation of semiconducting properties and a probable pathway for the optimum charge transportation in coordination polymers.

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Theoretical prediction of some novel nanotubes composed of macrocyclic structures: A DFT study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.11.016 ◽

2017 ◽

Vol 667 ◽

pp. 327-331 ◽

Cited By ~ 5

Author(s):

Hamid Reza Masoodi ◽

Sotoodeh Bagheri ◽

Reza Ranjbar-Karimi

Keyword(s):

Theoretical Prediction ◽

Dft Study

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Exploration of semiconducting properties of Zn(II) and Cd(II) based coordination polymers with dicarboxylate of chair-type backbone

CrystEngComm ◽

10.1039/d1ce01197a ◽

2021 ◽

Author(s):

Akhtaruz Zaman ◽

Baishakhi Pal ◽

Samim Khan ◽

Basudeb Dutta ◽

Sanobar Naaz ◽

...

Keyword(s):

Coordination Polymer ◽

Coordination Polymers ◽

Room Temperature ◽

Mixed Ligand ◽

Two Dimensional ◽

Slow Diffusion ◽

Ligand System ◽

Diffusion Technique ◽

Semiconducting Properties ◽

Cyclohexanedicarboxylic Acid

A new Cd(II)-based two-dimensional coordination polymer (2D CP) [{Cd2(cis-1,4-chdc)2(1,10-phen)2}۰5H2O]n (1) has been synthesized at room temperature by slow diffusion technique using 1,4-cyclohexanedicarboxylic acid (1,4-H2chdc) and 1,10-phenanthroline (1,10-phen) mixed-ligand system. The...

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DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

The Journal of Chemical Physics ◽

10.1063/1.4945447 ◽

2016 ◽

Vol 144 (15) ◽

pp. 154902 ◽

Cited By ~ 11

Author(s):

Mónica Moral ◽

Gregorio García ◽

Andrés Garzón ◽

José M. Granadino-Roldán ◽

Manuel Fernández-Gómez

Keyword(s):

Crystal Structure ◽

Dft Study ◽

Semiconducting Properties

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A series of 3D lanthanide coordination polymers decorated with a rigid 3,5-pyridinedicarboxylic acid linker: syntheses, structural diversity, DFT study, Hirshfeld surface analysis, luminescence and magnetic properties

Dalton Transactions ◽

10.1039/c8dt02429d ◽

2018 ◽

Vol 47 (35) ◽

pp. 12318-12336 ◽

Cited By ~ 21

Author(s):

Manesh Kumar ◽

Mukaddus Kariem ◽

Haq Nawaz Sheikh ◽

Antonio Frontera ◽

Saikat Kumar Seth ◽

...

Keyword(s):

Magnetic Properties ◽

Surface Analysis ◽

Coordination Polymers ◽

Solvothermal Synthesis ◽

Structural Diversity ◽

Hirshfeld Surface ◽

Dft Study ◽

Hirshfeld Surface Analysis ◽

Lanthanide Coordination Polymers ◽

Pyridinedicarboxylic Acid

Solvothermal synthesis of six novel coordination polymers of Ln(iii) containing 3,5-pyridinedicarboxylic acid.

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1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study

Crystal Growth & Design ◽

10.1021/acs.cgd.0c00287 ◽

2020 ◽

Vol 20 (7) ◽

pp. 4461-4478 ◽

Cited By ~ 1

Author(s):

Predrag Ristić ◽

Tamara R. Todorović ◽

Vladimir Blagojević ◽

Olivera R. Klisurić ◽

Ivana Marjanović ◽

...

Keyword(s):

Coordination Polymers ◽

Dft Study ◽

Td Dft

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Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

Heteroatom Chemistry ◽

10.1155/2019/3659287 ◽

2019 ◽

Vol 2019 ◽

pp. 1-6

Author(s):

Olga A. Gapurenko ◽

Vladimir Ya. Lee ◽

Ruslan M. Minyaev ◽

Vladimir I. Minkin

Keyword(s):

Theoretical Prediction ◽

Dft Calculations ◽

Dft Study ◽

Group 13 ◽

Structure And Bonding ◽

Hybrid Group

Structure and bonding of hybrid group 13/14 pyramidal molecules ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2) were studied by DFT calculations. Six pyramidal structures are suggested for their potential synthetic realization.

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Supramolecular coordination polymers of La(III), Ce(III), Sm(III), Gd(III) and Eu(III) decorated with rigid 5-hydroxy-1,3-benzenedicarboxylate and flexible hexane-1,6-dicarboxylate linkers: Syntheses, structures, DFT study, luminescence and magnetic properties

Polyhedron ◽

10.1016/j.poly.2017.06.014 ◽

2017 ◽

Vol 134 ◽

pp. 153-165 ◽

Cited By ~ 4

Author(s):

Mukaddus Kariem ◽

Mohd Yawer ◽

Manesh Kumar ◽

Haq Nawaz Sheikh ◽

Puneet Sood ◽

...

Keyword(s):

Magnetic Properties ◽

Coordination Polymers ◽

Dft Study ◽

Supramolecular Coordination

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Coordination polymers of manganese(II), cobalt(II), nickel(II) and cadmium(II) decorated with rigid pyrazine-2,3-dicarboxylic acid linker: Synthesis, structural diversity, DFT study and magneto-luminescence properties

Polyhedron ◽

10.1016/j.poly.2020.114629 ◽

2020 ◽

Vol 187 ◽

pp. 114629 ◽

Cited By ~ 1

Author(s):

Charanjeet Sen ◽

Manesh Kumar ◽

Zaib ul Nisa ◽

Nargis Akhter Ashashi ◽

Antonio Frontera ◽

...

Keyword(s):

Dicarboxylic Acid ◽

Coordination Polymers ◽

Structural Diversity ◽

Dft Study ◽

Luminescence Properties

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Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects

CrystEngComm ◽

10.1039/c7ce02166f ◽

2018 ◽

Vol 20 (8) ◽

pp. 1065-1076 ◽

Cited By ~ 25

Author(s):

Ghodrat Mahmoudi ◽

Jan K. Zaręba ◽

Antonio Bauzá ◽

Maciej Kubicki ◽

Agata Bartyzel ◽

...

Keyword(s):

Schiff Bases ◽

Coordination Polymers ◽

Chelate Ring ◽

Substituent Effects ◽

Dft Study ◽

Stacking Interactions ◽

X Ray ◽

Supramolecular Motifs ◽

Π Stacking ◽

Mercury Halides

We report the synthesis, X-ray characterization and DFT study of five Hg(ii) complexes with Schiff bases containing a nicotinohydrazide core to explore the formation of chelate-ring π-stacking interactions.

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