The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2013-2023 ◽  
Author(s):  
Juliana C. M. Silva ◽  
Heitor A. De Abreu ◽  
Hélio A. Duarte
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Dft Study ◽  
Cleavage Surface ◽  
Surface Formation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

scholarly journals Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes

2020 ◽  
Author(s):  
Burhan A. Hussein ◽  
Zainab Shakeel ◽  
Andrew T. Turley ◽  
Aisha N. Bismillah ◽  
Kody Wolfstadt ◽  
...  
Keyword(s):  
Solid State ◽  
Electronic Properties ◽  
Structural Properties ◽  
Molecular Electronics ◽  
Functional Materials ◽  
Redox Potentials ◽  
Limited Success ◽  
Porphyrin Core ◽  
Electronic And Structural Properties

<div> <div> <div> <p>Porphyrins are cornerstone functional materials that are useful in a wide variety of settings ranging from molecular electronics to biology and medicine. Their applications are often hindered, however, by poor solubilities that result from their extended, solvophobic aromatic surfaces. Attempts to counteract this problem by functionalizing their peripheries have been met with only limited success. Here, we demonstrate a versatile strategy to tune the physical and electronic properties of porphyrins using an axial functionalization approach. Porphyrin silanes (PorSils) and bissilyloxy PorSils (SOPS) are prepared from porphyrins by operationally simple κ4N-silylation protocols, introducing bulky silyloxy “caps” that are central and perpendicular to the planar porphyrin. While porphyrins typically form either J- or H-aggregates, SOPS do not self-associate in the same manner: the silyloxy axial substituents dramatically improve solubility by inhibiting aggregation. Moreover, axial porphyrin functionalization offers convenient handles through which optical, electronic, and structural properties of the porphyrin core can be modulated. We observe that the identity of the silyloxy substituent impacts the degree of planarity of the porphyrin in the solid state as well as the redox potentials. </p> </div> </div> </div>

An experimental and theoretical study on the electronic and structural properties of CdSe@TiO2 nanotube arrays

2016 ◽  
Vol 18 (38) ◽  
pp. 26885-26893 ◽  
Author(s):  
R. G. Freitas ◽  
F. W. S. Lucas ◽  
M. A. Santanna ◽  
R. A. Mendes ◽  
A. J. Terezo ◽  
...  
Keyword(s):  
Water Splitting ◽  
Structural Properties ◽  
Theoretical Study ◽  
Tio2 Nanotube Arrays ◽  
Tio2 Nanotube ◽  
Nanotube Arrays ◽  
Theoretical Methods ◽  
Electronic Parameters ◽  
Electronic And Structural Properties

The effects of the structural and electronic parameters on the water splitting over CdSe@TiO2NT were investigated using experimental and theoretical methods.

Electronic and structural properties of fluorene–thiophene copolymers as function of the composition ratio between the moieties: a theoretical study

2018 ◽  
Vol 20 (31) ◽  
pp. 20447-20458 ◽  
Author(s):  
L. Benatto ◽  
C. F. N. Marchiori ◽  
M. G. E. da Luz ◽  
M. Koehler
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Theoretical Analysis ◽  
Structural Properties ◽  
Theoretical Study ◽  
Electronic Devices ◽  
Exciton Binding Energy ◽  
Molecular Structures ◽  
Composition Ratio ◽  
Electronic And Structural Properties

Through theoretical analysis, we study relevant properties of some molecular structures formed by oligothiophenes (T) and dioctylfluorenes (F) units, like the exciton binding energy (Eb) and dipole moment, important for the efficiency of different kinds of optical and electronic devices.

Electronic and Structural Properties of Highly Aluminum Ion Doped TiO2Nanoparticles: A Combined Experimental and Theoretical Study

ChemPhysChem ◽  
2014 ◽  
Vol 15 (11) ◽  
pp. 2267-2280 ◽  
Author(s):  
Desireé M. de los Santos ◽  
Teresa Aguilar ◽  
Antonio Sánchez-Coronilla ◽  
Javier Navas ◽  
Norge Cruz Hernández ◽  
...  
Keyword(s):  
Structural Properties ◽  
Theoretical Study ◽  
Aluminum Ion ◽  
Electronic And Structural Properties

CLUSTERS WITH NOVEL PROPERTIES

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3657-3666 ◽  
Author(s):  
P. Jena ◽  
S.N. Khanna ◽  
B.K. Rao
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Metal Clusters ◽  
Electron Shell ◽  
Specific Nature ◽  
Atomic Packing ◽  
Hydrogen Interaction ◽  
The Stability ◽  
Electronic And Structural Properties

The size specific nature of the electronic and structural properties of small metal clusters is reviewed. Three specific examples are illustrated: the nature of hydrogen interaction with neutral and charged metal clusters, the stability and electronic properties of metal-carbon complexes and the role of electron shell filling and close atomic packing on synthesizing very stable and chemically inert clusters.

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