Joint Theoretical and Experimental Characterization of the Structural and Electronic Properties of Poly(dioctylfluorene-alt-N-butylphenyl diphenylamine)

AbstractThe synthesis and characterization of new copper-, magnesium- and cobalt- phthalocyanine complexes are reported. It appears that these complexes are not aggregated in THF in the concentration range of 1×10

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Bottom-up Fabrication and Atomic-scale Characterization of Triply-linked, Laterally π-Extended Porphyrin Nanotapes

10.26434/chemrxiv.14130596.v2 ◽

2021 ◽

Author(s):

Qiang Sun ◽

Luis M. Mateos ◽

Roberto Robles ◽

Nicolas Lorente ◽

Pascal Ruffieux ◽

...

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Wires ◽

Atomic Scale ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Scale Characterization ◽

Low Solubility

<p>Porphyrin nanotapes (Por NTs) have attracted vast interest as potential molecular wires thanks to their exceptional electronic properties. Recently, Por NTs have been synthesized by solution-based methods, demonstrating high versatility and great potential for technological applications. However, their synthesis is tedious and their characterization limited by low solubility and stability. Here, we report the first example of meso-meso triply-fused Por NTs, which are prepared from a readily available Por precursor through a two-step synthesis on Au(111). The structural and electronic properties of individual Por NTs are addressed, both on Au(111) and on a thin insulating NaCl layer, by high-resolution scanning probe microscopy/spectroscopy complemented by density functional theory calculations.<br></p>

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Computational Study of some Double Headed Acyclo-C-Nucleosides

International Letters of Chemistry Physics and Astronomy ◽

10.18052/www.scipress.com/ilcpa.61.1 ◽

2015 ◽

Vol 61 ◽

pp. 1-11

Author(s):

Sarah Amara ◽

Noureddine Tchouar ◽

Salah Belaidi

Keyword(s):

Electronic Properties ◽

Ground State ◽

Density Functional ◽

Computational Study ◽

Experimental Studies ◽

Functional Theory ◽

Hartree Fock ◽

Structural And Electronic Properties ◽

Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

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Synthesis and characterization of μ-nitrido, μ-carbido and μ-oxo dimers of iron octapropylporphyrazine

Dalton Transactions ◽

10.1039/c4dt03207a ◽

2015 ◽

Vol 44 (5) ◽

pp. 2240-2251 ◽

Cited By ~ 37

Author(s):

Cédric Colomban ◽

Evgeny V. Kudrik ◽

Dmitry V. Tyurin ◽

Florian Albrieux ◽

Sergei E. Nefedov ◽

...

Keyword(s):

Electronic Properties ◽

Macrocyclic Complexes ◽

Single Atom ◽

Synthesis And Characterization ◽

Structural And Electronic Properties

The structural and electronic properties of single-atom bridged diiron macrocyclic complexes are determined by the nature of the bridge.

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Characterization of Size Dependent Structural and Electronic Properties of CTABStabilized Cobalt Nanoparticles by Xray Absorption Spectroscopy

Physica Scripta ◽

10.1238/physica.topical.115a00790 ◽

2005 ◽

pp. 790 ◽

Cited By ~ 2

Author(s):

H. Modrow ◽

N. Palina ◽

Ch. S. S. R. Kumar ◽

E. E. Doomes ◽

M. Aghasyan ◽

...

Keyword(s):

Electronic Properties ◽

Absorption Spectroscopy ◽

Cobalt Nanoparticles ◽

Size Dependent ◽

Structural And Electronic Properties

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Characterization of The Electronic and Structural Properties of Semiconductors by Scanning Transmission Electronmicroscopy (Stem)

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s1431927600001227 ◽

1980 ◽

Vol 38 ◽

pp. 286-289

Author(s):

P. M. Petroff

Keyword(s):

Electronic Properties ◽

Radiative Properties ◽

High Electron ◽

Simultaneous Observation ◽

Structural And Electronic Properties ◽

Scanning Transmission ◽

Low Energy Electrons ◽

Electronic And Structural Properties ◽

Transmission Electronmicroscopy

The simultaneous probing of the structural and electronic properties of a semiconductor on a very localized scale with the medium energy (50 ≤ Eo ≤ 200 KeV) (STEM) instruments offers new possibilities for understanding the properties of defects and interfaces. The advantages of working with thin films and high electron beam energies as opposed to bulk samples and low energy electrons are sizable since they bring: a) an improved spatial resolution and sensitivity in the analysis of the electronic properties of the probed volume and b) a direct and simultaneous observation of the structure and chemistry in the probed area making simple the comparison between the two types of analysis. Selected examples are given to illustrate the advantages and limitations of the STEM techniques implemented for probing the recombination and radiative properties of defects.

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