Organic Molecule Adsorption on Stepped Si–Au Surfaces: Role of Functional Group on Geometry and Electronic Structure

2019 ◽  
Vol 256 (7) ◽  
pp. 1800653
Author(s):  
Conor Hogan ◽  
Svetlana Suchkova ◽  
Friedhelm Bechstedt ◽  
Eugen Speiser ◽  
Sandhya Chandola ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Organic Molecule ◽  
Functional Group ◽  
Molecule Adsorption

D–A3 TADF emitters: the role of the density of states for achieving faster triplet harvesting rates

2019 ◽  
Vol 7 (41) ◽  
pp. 12942-12952 ◽  
Author(s):  
Julien Eng ◽  
Jerry Hagon ◽  
Thomas James Penfold
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Symmetry Breaking ◽  
Density Of States ◽  
Organic Molecule ◽  
Symmetry Breaking Dynamics ◽  
Triplet Harvesting

A D–A3 structure is used to enhance the triplet harvesting rate of a purely organic molecule. However, excited state symmetry breaking dynamics plays an detrimental role causing localisation of the electronic structure and reducing this rate.

scholarly journals Dipyridylmethane Ethers as Ligands for Luminescent Ir Complexes

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7161
Author(s):  
Giorgio Volpi ◽  
Claudio Garino ◽  
Roberto Gobetto ◽  
Carlo Nervi
Keyword(s):  
Electronic Structure ◽  
Quantum Yield ◽  
Electrochemical Properties ◽  
Electrochemical Behavior ◽  
Functional Group ◽  
Molecular Wires ◽  
Iridium Complexes ◽  
High Quantum Yield ◽  
Derivatives Of

This work reports two new cationic heteroleptic cyclometalated iridium complexes, containing ether derivatives of di(pyridin-2-yl)methanol. The new ligands are based on dipyridin-2-ylmethane and are designed to obtain ether-based intermediates with extended electronic conjugation by insertion of π system such as phenyl, allyl and ethynyl. Different synthetic strategies were employed to introduce these units, as molecular wires, between the dipyridin-2-ylmethane chelating portion and the terminal N-containing functional group, such as amine and carbamide. The corresponding complexes show luminescence in the blue region of the spectrum, lifetimes between 0.6 and 2.1 μs, high quantum yield and good electrochemical behavior. The computational description (DFT) of the electronic structure highlights the key role of the conjugated π systems on optical and electrochemical properties of the final products.

The role of surface defects in large organic molecule adsorption: substrate configuration effects

2012 ◽  
Vol 14 (30) ◽  
pp. 10726 ◽  
Author(s):  
Thomas Waldmann ◽  
Christina Nenon ◽  
Katrin Tonigold ◽  
Harry E. Hoster ◽  
Axel Groß ◽  
...  
Keyword(s):  
Organic Molecule ◽  
Surface Defects ◽  
Molecule Adsorption ◽  
Large Organic Molecule

Conformation and electronic structure of aromatic chloroformates

1987 ◽  
Vol 52 (4) ◽  
pp. 970-979 ◽  
Author(s):  
Otto Exner ◽  
Pavel Fiedler
Keyword(s):  
Electronic Structure ◽  
Oxygen Atom ◽  
Strong Interaction ◽  
Electron Distribution ◽  
Room Temperature ◽  
Functional Group ◽  
Dipole Moments ◽  
Carbonyl Oxygen ◽  
Nonpolar Solvents ◽  
Single Method

Aromatic chloroformates Ib-Ie were shown to exist in the ap conformation, in agreement with aliphatic chloroformates, i.e. the alkyl group is situated cis to the carbonyl oxygen atom as it is the case in all esters. While 4-nitrophenyl chloroformate (Ie) is in this conformation in crystal, in solution at most several tenths of percent of the sp conformation may be populated at room temperature and in nonpolar solvents only. A new analysis of dipole moments explained the previous puzzling results and demonstrated the impossibility to determine the conformation by this single method, in consequence of the strong interaction of adjoining bonds. If, however, the ap conformation is once proven, the dipole moments reveal some features of the electron distribution on the functional group, characterized by the enhanced polarity of the C-Cl bond and reduced polarity of the C=O bond. This is in agreement with the observed bond lengths and angles.

scholarly journals Wood Pastures: A Transitional Habitat between Forests and Pastures for Dung Beetle Assemblages

Forests ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 25
Author(s):  
László Somay ◽  
Viktor Szigeti ◽  
Gergely Boros ◽  
Réka Ádám ◽  
András Báldi
Keyword(s):  
Functional Group ◽  
Animal Health ◽  
Habitat Type ◽  
Dung Beetle ◽  
Dung Beetles ◽  
Livestock Grazing ◽  
Pitfall Traps ◽  
Assemblage Composition ◽  
Beetle Assemblages

Wood pastures are home to a variety of species, including the dung beetle. Dung beetles are an important functional group in decomposition. Specifically, in terms of livestock manure, they not only contribute to nutrient cycling but are key players in supporting human and animal health. Dung beetles, however, are declining in population, and urgent recommendations are needed to reverse this trend. Recommendations need to be based on solid evidence and specific habitats. Herein, we aimed to investigate the role of an intermediate habitat type between forests and pastures. Wood pastures are key areas for dung beetle conservation. For this reason, we compared dung beetle assemblages among forests, wood pastures, and grasslands. We complemented this with studies on the effects of dung type and season at three Hungarian locations. Pitfall traps baited with cattle, sheep, or horse dung were used in forests, wood pastures, and pasture habitats in spring, summer, and autumn. Dung beetle assemblages of wood pastures showed transient characteristics between forests and pastures regarding their abundance, species richness, Shannon diversity, assemblage composition, and indicator species. We identified a strong effect of season and a weak of dung type. Assemblage composition proved to be the most sensitive measure of differences among habitats. The conservation of dung beetles, and the decomposition services they provide, need continuous livestock grazing to provide fresh dung, as well as the maintenance of wood pastures where dung beetle assemblages typical of forests and pastures can both survive.

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

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