scholarly journals Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups

2020 ◽  
Vol 2020 (30) ◽  
pp. 2900-2911
Author(s):  
Mani Outis ◽  
Vitor Rosa ◽  
César A. T. Laia ◽  
João Carlos Lima ◽  
Sónia Barroso ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Study ◽  
Dinuclear Copper

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups

2021 ◽  
Vol 520 ◽  
pp. 120310
Author(s):  
Marjan Abedi ◽  
Ray J. Butcher ◽  
Amir Nasser Shamkhali ◽  
Vojislav Spasojevic ◽  
Karrar Al-Ameed ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Macrocyclic Complex ◽  
Dft Study ◽  
Dinuclear Copper

Oximato bridged dinuclear copper(II) complexes: Synthesis, crystal structure, magnetic, thermal, electrochemical aspects and BVS analysis

Polyhedron ◽  
2012 ◽  
Vol 43 (1) ◽  
pp. 89-96 ◽  
Author(s):  
Jnan Prakash Naskar ◽  
Bhargab Guhathakurta ◽  
Liping Lu ◽  
Miaoli Zhu
Keyword(s):  
Crystal Structure ◽  
Dinuclear Copper

scholarly journals Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide

Crystals ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 19 ◽  
Author(s):  
Ifzan Arshad ◽  
Javeria Yameen ◽  
Aamer Saeed ◽  
Jonathan White ◽  
Fernando Albericio
Keyword(s):  
Crystal Structure ◽  
Dft Study

scholarly journals Crystal structure of bis(μ2-4-tert-butyl-2-formylphenolato)-1:2κ3O1,O2:O1;3:4κ3O1,O2:O1-bis(4-tert-butyl-2-formylphenolato)-2κ2O1,O2;4κ2O1,O2-di-μ3-methoxido-1:2:3κ3O;1:3:4κ3O-di-μ2-methoxido-1:4κ2O;2:3κ2O-tetracopper(II)

2015 ◽  
Vol 71 (3) ◽  
pp. 324-326
Author(s):  
Bernhard Eberhard Christian Bugenhagen ◽  
Marc Heinrich Prosenc
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Coordination Sphere ◽  
Title Compound ◽  
Coordination Environment ◽  
Dinuclear Copper ◽  
Tert Butyl ◽  
Hydrogen Bonding Interactions ◽  
Square Planar

The structure of the title compound, [Cu4(CH3O)4(C11H13O2)4], consists of dimeric dinuclear copper(II) complexes oriented around a centre of inversion. Within each dinuclear fragment, the two CuIIatoms are in a distorted square-planar coordination sphere. Two neighbouring fragments are linked by four apical Cu—O contacts, yielding an overall square-pyramidal coordination environment for each of the four CuIIatoms. The molecules are arranged in layers parallel to (101). Non-classical C—H...O hydrogen-bonding interactions are observed between the layers.

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