Photophysical property, electronic structure and solid-state packing of O-heterocyclic annulated perylene diimide

2019 ◽  
Vol 48 (3) ◽  
pp. 256-262 ◽  
Author(s):  
Wenjing Li ◽  
Qi Wang ◽  
Yongshan Ma ◽  
Tianyi Jiang ◽  
Yanyan Zhu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Photophysical Property ◽  
Perylene Diimide ◽  
Domain Growth ◽  
Electron Microscopic ◽  
Perylene Diimides ◽  
Content Type ◽  
Organic Nanostructures

PurposeSelf-organization has been regarded as a tool for the synthesis of well-defined organic nanostructures. Heterocyclic annulated perylene diimides are the subjects of considerable current research studies. The purpose of this study is to reveal the photophysical property, electronic structure and solid-state packing of O-heterocyclic annulated perylene diimide.Design/methodology/approachAsymmetrically five-membered O-heterocyclic annulated perylene diimide (OAPDI) was synthesized. Structure and purity of OAPDI were confirmed by1H NMR,13C NMR, IR and mass spectral techniques. Photophysical properties of OAPDI were studied using UV–vis absorption and fluorescence in both solution (CHCl3) and solid state. Scanning electron microscopic and atomic force microscopy were used to characterize the surface morphology of OAPDI. Conducting properties of the OAPDI were evaluated by current–voltage measurements. The compounds geometries were also optimized at 6-31G* using density functional theory.FindingsThe UV–vis absorption and fluorescence spectra of OAPDI in solution are blue-shifted in comparison with that of unsubstituted perylene bisimide. Solid-state UV–vis measurements of OAPDI indicate that it is capable of forming highly ordered structure. The non-covalent interactions, electrostatic attraction and p-p stacking moieties of OAPDI synergistically guide assembly and domain growth while maintaining the interpenetrating network of nanofibers in the solid film. The OAPDI gave higher current at −2.0 V (0.68µA) and 4.0 V (1.0µA).Originality/valueThis study will be helpful for exploring feasible routes to acquire soluble perylene diimides and well-defined organic nanostructures. Furthermore, such molecular tailoring approach would be helpful for designing and synthesizing novel organic semiconductive materials with excellent charge-transporting and light-emitting capabilities.

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

2012 ◽  
Vol 113 (2) ◽  
pp. 1063-1096 ◽  
Author(s):  
Xiao-Dong Wen ◽  
Richard L. Martin ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Functional Theory ◽  
Actinide Oxides

scholarly journals Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Al Wahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

AbstractStructural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facets and their corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing 31P solid-state nuclear magnetic resonance aided by advanced density functional theory calculations to obtain and assign the Knight shifts, we succeed in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni2P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

scholarly journals Retention of Perylene Diimide Optical Properties in the Solid-State Materials Through Tethering to Nanodiamonds

2021 ◽  
Author(s):  
Asia Almuhana ◽  
Philipp Langer ◽  
Sarah Griffin ◽  
Rhys W Lodge ◽  
Graham A. Rance ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solid State ◽  
Carboxylic Acid ◽  
Nanocomposite Materials ◽  
Perylene Diimide ◽  
Perylene Diimides ◽  
Ester Formation ◽  
Solid State Materials

The synthesis of nanodiamond-perylene diimide composites is reported. Suitably hydroxyl-functionalised perylene diimides (PDIs) are reacted with carboxylic acid functionalised nanodiamonds (NDs) through ester formation. The ND-PDI nanocomposite materials were characterised...

scholarly journals Transformation from helical to layered supramolecular organization of asymmetric perylene diimides via multiple intermolecular hydrogen bonding

2020 ◽  
Vol 11 (19) ◽  
pp. 4960-4968 ◽  
Author(s):  
Mengmeng Li ◽  
Wojciech Zajaczkowski ◽  
Gangamallaiah Velpula ◽  
Daniel Jänsch ◽  
Robert Graf ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Thermal Annealing ◽  
Self Assembly ◽  
Perylene Diimide ◽  
Supramolecular Organization ◽  
Intermolecular Hydrogen Bonding ◽  
Perylene Diimides

The solid-state supramolecular organization of asymmetric perylene diimide is transformed from helical to layered self-assembly after thermal annealing.

scholarly journals Synthesis and properties of bay unilaterally extended and mono-substituted perylene diimides

2019 ◽  
Vol 44 (1-2) ◽  
pp. 60-66 ◽  
Author(s):  
Fengxia Zhang ◽  
Xianqiang Huang ◽  
Xiaofeng Wei ◽  
Huixue Ren ◽  
Tianyi Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Perylene Diimide ◽  
X Ray Diffraction ◽  
Visible Absorption ◽  
Functional Theory ◽  
Perylene Diimides ◽  
The Density Functional Theory ◽  
Perylene Diimide Derivatives

The synthesis of two sulfur-decorated perylene diimides, the five-membered S-heterocyclic annulated perylene diimide (1) and 1-propanethiol- N,N′-dicyclohexylperylene-3,4,9,10-tetracarboxylic diimide (2), and a novel sulfoxide-containing perylene diimide, 1-propyl sulfoxide- N,N′-dicyclohexylperylene-3,4,9,10-tetracarboxylic diimide (3), are reported. The photophysical, electrochemical, aggregation, and thermal properties of these compounds are investigated by ultraviolet visible absorption, fluorescence, cyclic voltammetric, X-ray diffraction, and thermogravimetric analysis techniques. The geometries of the compounds are optimized at the 6-31G* level of theory using density functional theory, and their potentials are correlated with molecular orbitals. The prepared perylene diimide derivatives exhibit narrow the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals band gaps, and they have quite different absorptions and emissions in dichloromethane solutions, which are in agreement with the density functional theory–calculated results.

scholarly journals Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

2020 ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Alwahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Crystal Facet ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

Structural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facet and its corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing <sup>31</sup>P solid-state nuclear magnetic resonance (ssNMR) aided by advanced density functional theory (DFT) calculations to obtain and assign the Knight shifts, we succeeded in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni<sub>2</sub>P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

scholarly journals Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

2020 ◽  
Author(s):  
Wassilios Papawassiliou ◽  
José P. Carvalho ◽  
Nikolaos Panopoulos ◽  
Yasser Alwahedi ◽  
Vijay Kumar Shankarayya Wadi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Density Functional ◽  
Atomic Scale ◽  
Crystal Nucleation ◽  
Crystal Facet ◽  
Functional Theory ◽  
Colloidal Chemistry ◽  
Facet Analysis ◽  
Knight Shifts

Structural and morphological control of crystalline nanoparticles is crucial in the field of heterogeneous catalysis and the development of “reaction specific” catalysts. To achieve this, colloidal chemistry methods are combined with ab initio calculations in order to define the reaction parameters, which drive chemical reactions to the desired crystal nucleation and growth path. Key in this procedure is the experimental verification of the predicted crystal facet and its corresponding electronic structure, which in case of nanostructured materials becomes extremely difficult. Here, by employing <sup>31</sup>P solid-state nuclear magnetic resonance (ssNMR) aided by advanced density functional theory (DFT) calculations to obtain and assign the Knight shifts, we succeeded in determining the crystal and electronic structure of the terminating surfaces of ultrafine Ni<sub>2</sub>P nanoparticles at atomic scale resolution. Our work highlights the potential of ssNMR nanocrystallography as a unique tool in the emerging field of facet-engineered nanocatalysts.

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.

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
David A. Sáez ◽  
Stefan Vogt-Geisse ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electronic Structure ◽  
Chemical Reactions ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Energy ◽  
Basis Sets ◽  
Electronic Correlation ◽  
Correct Description ◽  
Carbon Dioxide Co2 ◽  
High Level

<div><div><div><p>Carboxylation reactions represent a very special class of chemical reactions that is characterized by the presence of a carbon dioxide (CO2) molecule as reactive species within its global chemical equation. These reactions work as fundamental gear to accomplish the CO2 fixation and thus to build up more complex molecules through different technological and biochemical processes. In this context, a correct description of the CO2 electronic structure turns out to be crucial to study the chemical and electronic properties associated with this kind of reactions. Here, a sys- tematic study of CO2 electronic structure and its contribution to different carboxylation reaction electronic energies has been carried out by means of several high-level ab-initio post-Hartree Fock (post-HF) and Density Functional Theory (DFT) calculations for a set of biochemistry and inorganic systems. We have found that for a correct description of the CO2 electronic correlation energy it is necessary to include post-CCSD(T) contributions (beyond the gold standard). These high-order excitations are required to properly describe the interactions of the four π-electrons as- sociated with the two degenerated π-molecular orbitals of the CO2 molecule. Likewise, our results show that in some reactions it is possible to obtain accurate reaction electronic energy values with computationally less demanding methods when the error in the electronic correlation energy com- pensates between reactants and products. Furthermore, the provided post-HF reference values allowed to validate different DFT exchange-correlation functionals combined with different basis sets for chemical reactions that are relevant in biochemical CO2 fixing enzymes.</p></div></div></div>

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