Different Flavours of Constrained Density Functional Theory for Charge Dynamics in Organic Materials

<div>This work describes a three-step chromatography-free protocol for the synthesis of a novel organic materials</div><div>building block, dichlorinated mellophanic diimide (MDI), that is shown to undergo nucleophilic substitution</div><div>with a variety of ortho disubstituted benzenes to yield a series of chromophores. Furthermore, 1,2,4,5-</div><div>tetrasubstituted benzenes can be used to synthesize tetraimide heteropentacene derivatives endcapped by</div><div>MDI motifs. The fine-tuning effects of heteroatom identity were investigated by UV-Vis and fluorescence</div><div>spectroscopy, cyclic and differential pulse voltammetries, and density functional theory calculations. Oxidation</div><div>of diamino MDI derivatives yields di- and tetraimide functionalized azaacenes with significantly lowered LUMO</div><div>levels (down to –4.49 eV), narrowed bandgaps (down to 1.81 eV), and high molar absorptivities (up to 84,000</div><div>M<sup>–1</sup> cm<sup>–1</sup>).</div>

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Organic Materials for Multiphoton Absorption: Time-Dependent Density Functional Theory Calculations

10.1109/hpcmp-ugc.2007.58 ◽

2007 ◽

Author(s):

P. Day ◽

K. Nguyen ◽

R. Pachter

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Materials ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Multiphoton Absorption ◽

Functional Theory ◽

Dependent Density

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Redox-Active Heteroacene Chromophores Derived from a Non-Linear Aromatic Diimide

10.26434/chemrxiv.8236466 ◽

2019 ◽

Author(s):

Stella Luo ◽

Kellie Stellmach ◽

Stella Ikuzwe ◽

Dennis Cao

Keyword(s):

Density Functional Theory ◽

Nucleophilic Substitution ◽

Building Block ◽

Density Functional ◽

Organic Materials ◽

Density Functional Theory Calculations ◽

Differential Pulse ◽

Fine Tuning ◽

Functional Theory ◽

Redox Active

<div>This work describes a three-step chromatography-free protocol for the synthesis of a novel organic materials</div><div>building block, dichlorinated mellophanic diimide (MDI), that is shown to undergo nucleophilic substitution</div><div>with a variety of ortho disubstituted benzenes to yield a series of chromophores. Furthermore, 1,2,4,5-</div><div>tetrasubstituted benzenes can be used to synthesize tetraimide heteropentacene derivatives endcapped by</div><div>MDI motifs. The fine-tuning effects of heteroatom identity were investigated by UV-Vis and fluorescence</div><div>spectroscopy, cyclic and differential pulse voltammetries, and density functional theory calculations. Oxidation</div><div>of diamino MDI derivatives yields di- and tetraimide functionalized azaacenes with significantly lowered LUMO</div><div>levels (down to –4.49 eV), narrowed bandgaps (down to 1.81 eV), and high molar absorptivities (up to 84,000</div><div>M<sup>–1</sup> cm<sup>–1</sup>).</div>

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Carbon dioxide capture by nitrogen containing organic materials – A density functional theory investigation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.02.005 ◽

2018 ◽

Vol 1128 ◽

pp. 1-14 ◽

Cited By ~ 3

Author(s):

Bibek Dash

Keyword(s):

Carbon Dioxide ◽

Density Functional Theory ◽

Density Functional ◽

Organic Materials ◽

Carbon Dioxide Capture ◽

Functional Theory

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Reversible Protonic Doping in Poly(3,4-Ethylenedioxythiophene)

Polymers ◽

10.3390/polym10101065 ◽

2018 ◽

Vol 10 (10) ◽

pp. 1065 ◽

Cited By ~ 7

Author(s):

Shuzhong He ◽

Masakazu Mukaida ◽

Kazuhiro Kirihara ◽

Lingyun Lyu ◽

Qingshuo Wei

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Conducting Polymer ◽

Polymer Chain ◽

Density Functional ◽

Organic Materials ◽

Molecular Design ◽

Functional Theory ◽

Protonic Acid

In this study, poly(3,4-ethylenedioxythiophene), a benchmark-conducting polymer, was doped by protons. The doping and de-doping processes, using protonic acid and a base, were fully reversible. We predicted possible doping sites along the polymer chain using density functional theory (DFT) calculations. This study sheds potential light and understanding on the molecular design of highly conductive organic materials.

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

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.

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