scholarly journals Fluorescent perylenylpyridine complexes: an experimental and theoretical study

2020 ◽  
Vol 49 (38) ◽  
pp. 13326-13338
Author(s):  
J. Emilio Expósito ◽  
Gabriel Aullón ◽  
Manuel Bardají ◽  
Jesús A. Miguel ◽  
Pablo Espinet
Keyword(s):  
Oxidation State ◽  
Theoretical Study ◽  
Quantum Yields ◽  
Auxiliary Ligand ◽  
Cyclometallated Complexes

Perylenylpyridine cyclometallated complexes exhibit fluorescence with quantum yields from 1.1 to 47% depending on the metal, the oxidation state, the auxiliary ligand and the size of the metallacycle (five or six).

Quantum yields and potential energy surfaces: a theoretical study

2007 ◽  
Vol 20 (11) ◽  
pp. 821-829 ◽  
Author(s):  
Shinichiro Nakamura ◽  
Takao Kobayashi ◽  
Atsushi Takata ◽  
Kingo Uchida ◽  
Yukako Asano ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
Quantum Yields ◽  
Energy Surfaces

scholarly journals Pyrazinacenes exhibit on-surface oxidation-state-dependent conformational and self-assembly behaviours

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
David Miklík ◽  
S. Fatemeh Mousavi ◽  
Zuzana Burešová ◽  
Anna Middleton ◽  
Yoshitaka Matsushita ◽  
...  
Keyword(s):  
Oxidation State ◽  
Self Assembly ◽  
Theoretical Study ◽  
Surface Oxidation ◽  
Electronic System ◽  
Critical Aspect ◽  
Model Case ◽  
The Core ◽  
State Dependent ◽  
Redox Active

AbstractAcenes and azaacenes lie at the core of molecular materials’ applications due to their important optical and electronic features. A critical aspect is provided by their heteroatom multiplicity, which can strongly affect their properties. Here we report pyrazinacenes containing the dihydro-decaazapentacene and dihydro-octaazatetracene chromophores and compare their properties/functions as a model case at an oxidizing metal substrate. We find a distinguished, oxidation-state-dependent conformational adaptation and self-assembly behaviour and discuss the analogies and differences of planar benzo-substituted decaazapentacene and octaazatetracene forms. Our broad experimental and theoretical study reveals that decaazapentacene is stable against oxidation but unstable against reduction, which is in contrast to pentacene, its C–H only analogue. Decaazapentacenes studied here combine a planar molecular backbone with conformationally flexible substituents. They provide a rich model case to understand the properties of a redox-switchable π-electronic system in solution and at interfaces. Pyrazinacenes represent an unusual class of redox-active chromophores.

scholarly journals A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays

2019 ◽  
Vol 2019 ◽  
pp. 1-14
Author(s):  
Antonio Sánchez-Coronilla ◽  
Elisa I. Martín ◽  
Francisco José Fernández-de-Cordova ◽  
Francisco Javier Santos ◽  
José Hidalgo Toledo
Keyword(s):  
Dft Calculations ◽  
Oxidation State ◽  
Coordination Sphere ◽  
Theoretical Study ◽  
Oxidation States ◽  
Adsorption Characteristic ◽  
Periodic Dft Calculations ◽  
Periodic Dft ◽  
Cu And Zn ◽  
Oxygen Interaction

The inclusion of Fe, Cu, and Zn in (1, 0, 0), (0, 0.5, 0), and (0.5, 0.5, 0.5) sites of an illite with the KAl2Si4O12H2 structure has been studied. For the inclusion of the metals, their common oxidation states were chosen, that is, 0, +2, +3 and 0, +1, +2, for Fe and Cu, respectively, while 0 and +2 for Zn. Periodic DFT calculations were performed to know the most favourable site of incorporation of the ions. Energetically the most favourable site for the inclusion corresponds to the (1, 0, 0) coordinate for all the ions independently of their oxidation state. However, the highest oxidation state of the metals (Fe3+, Cu2+, and Zn2+) was the most favoured for being incorporated into the illite structure and was the selected ion for the discussion. In those structures, metal oxygen interaction plays an important role in stabilizing the systems. Structural and energetic results indicate that illite presents good adsorption characteristic of those Fe3+, Cu2+, and Zn2+ in the (1, 0, 0) site. Thus, those ions may be available for plants for its extraction by phytoextraction techniques and the consequent soil regeneration. The inclusion of a second metallic ion revealed the most favourable inclusion corresponding to the inclusion of Fe3+ ion. The inclusion of this ion modifies the coordination sphere around the first metal being available for subsequent extraction by phytoremediation or other techniques for clean-up of the soil and its regeneration.

scholarly journals Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study

2021 ◽  
Vol 2 (1) ◽  
pp. 24-38
Author(s):  
Benedetta M. Squeo ◽  
Aggelos Avramopoulos ◽  
Alkmini D. Nega ◽  
Aristea Pavlou ◽  
Michael G. Siskos ◽  
...  
Keyword(s):  
Organic Material ◽  
Density Functional ◽  
Near Infrared ◽  
Theoretical Study ◽  
Quantum Yields ◽  
Functional Theory ◽  
The Core ◽  
The Density Functional Theory ◽  
Nir Emission ◽  
Linear Optical Properties

A new organic material with three 4,4-difluoro-4-borata-3a-azonia-4a-aza-s-indacene dyes (BODIPYs) at the periphery of the central core is successfully synthesized (3BDP3T) and its corresponding aqueous nanoparticles are prepared via the encapsulation approach and characterized in detail both experimentally and theoretically with the aid of the Density Functional Theory (DFT). The linear and non-linear optical properties of the synthesized material are also studied. Until now, the development of organic materials with three BODIPYs as substituents is limited and their properties are not fully resolved. The obtained 3BDP3T-based nanoparticles exhibit far-red and near infrared (NIR) emission with photoluminescence quantum yields of 0.021, which is promising as a new fluorescent contrast agent in the far-red and NIR spectral regions.

The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

2020 ◽  
Vol 22 (47) ◽  
pp. 27746-27756 ◽  
Author(s):  
Wen-Jing Zhang ◽  
Guan-Jun Wang ◽  
Ping Zhang ◽  
Wenli Zou ◽  
Shu-Xian Hu
Keyword(s):  
Oxidation State ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Decisive Role ◽  
Molecular Structures ◽  
Group 13 ◽  
Structural Direction

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

Controlling Phosphorescence Color and Quantum Yields in Cationic Iridium Complexes:  A Combined Experimental and Theoretical Study

2007 ◽  
Vol 46 (15) ◽  
pp. 5989-6001 ◽  
Author(s):  
Filippo De Angelis ◽  
Simona Fantacci ◽  
Nicholas Evans ◽  
Cedric Klein ◽  
Shaik M. Zakeeruddin ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Quantum Yields ◽  
Iridium Complexes

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

2008 ◽  
Vol 119 (5-6) ◽  
pp. 469-476 ◽  
Author(s):  
Massimiliano Aschi ◽  
Maira D’Alessandro ◽  
Monica Pellegrino ◽  
Alfredo Di Nola ◽  
Marco D’Abramo ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Oxidation State ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Effect Of Temperature ◽  
Conjugated Oligomers

scholarly journals The Theoretical Study of Si Core Levels for the Change of Oxidation State

2010 ◽  
Vol 26 (2) ◽  
pp. 253-257
Author(s):  
Sei FUKUSHIMA ◽  
Satoshi OTA
Keyword(s):  
Oxidation State ◽  
Theoretical Study
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