scholarly journals Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

2021 ◽  
Author(s):  
Florian Matz ◽  
Jordi Cirera
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transition Temperature ◽  
Density Functional ◽  
Rational Design ◽  
Spin Crossover ◽  
Computational Study ◽  
Fine Tuning ◽  
Functional Theory ◽  
Cyclopentadienyl Ligand

<p> In this work, we present a computational study using density functional theory (DFT) on how the single functionalization of the cyclopentadienyl ligand in<br> [(Cp<sup>1-R</sup>)<sub>2</sub>Mn] systems can be used to tune the spin-crossover properties in such systems. Using the OLYP functional, accurate values for the transition temperature (<i>T</i><sub>1/2</sub>) can be obtained, and our DFT methodology can be used to explore the effect that different substituents have on tuning such quantity. In particular, we show that the electronic structure of the [(Cp<sup>1-R</sup>)<sub>2</sub>Mn] can be tuned via the R group, allowing for a fine-tuning degree of the <i>T</i><sub>1/2</sub> that expands between 0 and 400 K. Our results allow for a rational design of new manganocene based systems with tailored SCO properties.</p>

scholarly journals Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

2021 ◽  
Author(s):  
Florian Matz ◽  
Jordi Cirera
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transition Temperature ◽  
Density Functional ◽  
Rational Design ◽  
Spin Crossover ◽  
Computational Study ◽  
Fine Tuning ◽  
Functional Theory ◽  
Cyclopentadienyl Ligand

<p> In this work, we present a computational study using density functional theory (DFT) on how the single functionalization of the cyclopentadienyl ligand in<br> [(Cp<sup>1-R</sup>)<sub>2</sub>Mn] systems can be used to tune the spin-crossover properties in such systems. Using the OLYP functional, accurate values for the transition temperature (<i>T</i><sub>1/2</sub>) can be obtained, and our DFT methodology can be used to explore the effect that different substituents have on tuning such quantity. In particular, we show that the electronic structure of the [(Cp<sup>1-R</sup>)<sub>2</sub>Mn] can be tuned via the R group, allowing for a fine-tuning degree of the <i>T</i><sub>1/2</sub> that expands between 0 and 400 K. Our results allow for a rational design of new manganocene based systems with tailored SCO properties.</p>

scholarly journals Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory

2021 ◽  
Vol 21 (3) ◽  
pp. 598
Author(s):  
Salsabila Amanda Putri ◽  
Edi Suharyadi ◽  
Moh. Adhib Ulil Absor
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Computational Study ◽  
Group Analysis ◽  
Spin Splitting ◽  
Functional Theory ◽  
Polarity Effect ◽  
Rashba Spin ◽  
Rashba Spin Splitting

Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first Brillouin zone by breaking its mirror symmetry due to the polarity effect. Our study discovered that Rashba spin-splitting could be identified around the Γ point by proposing the polarity effect on the system. Moreover, the anisotropic characteristic of Rashba spin-splitting in this system can be explicitly analyzed by using  perturbation theory and the third-order symmetry group analysis. By performing the spin textures analysis, this research also recognizes the in-plane direction of spin textures. The tunable characteristic of the Rashba parameter of this monolayer polar MoSSe system under the strain effects control exhibits its potential to be the candidate of semiconductor material for the Spin Field Effect Transistor (SFET) device.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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