Dissymmetric Bay-Functionalized Perylenediimides

Synlett ◽  
2018 ◽  
Vol 29 (13) ◽  
pp. 1693-1699 ◽  
Author(s):  
Prabhpreet Singh ◽  
Kapil Kumar ◽  
Gaurav Bhargava ◽  
Subodh Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Twist Angle ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Homo And Lumo ◽  
Transfer Properties

We report the synthesis of perylenediimide (PDI)-based ­donor–acceptor hybrids through dissymmetric bay functionalization of PDIs. The dissymmetric bay-functionalized di- and trisubstituted PDIs were characterized by using one- and two-dimensional NMR spectroscopy. Density functional theory calculations revealed (i) an energy gap between the HOMO and LUMO in the range 2.14–2.34 eV, beneficial for charge-transfer properties; and (ii) a twist angle between the two naphthalene units in the range 17–26°, which might be beneficial for disruption of co-facial stacking of the PDI.

scholarly journals Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

2019 ◽  
Author(s):  
Qitang Fan ◽  
Daniel Martin-Jimenez ◽  
Daniel Ebeling ◽  
Claudio K. Krug ◽  
Lea Brechmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Two Dimensional ◽  
Reaction Step ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Temperature Scanning

Various two-dimensional (2D) carbon allotropes with non-alternant topologies, such as pentaheptites and phagraphene, have been proposed. Predictions indicate that these metastable carbon polymorphs, which contain odd-numbered rings, possess unusual (opto)electronic properties. However, none of these materials has been achieved experimentally due to synthetic challenges. In this work, by using on-surface synthesis, nanoribbons of the non-alternant graphene allotropes, phagraphene and tetra-penta-hepta(TPH)-graphene have been obtained by dehydrogenative C-C coupling of 2,6-polyazulene chains. These chains were formed in a preceding reaction step via on-surface Ullmann coupling of 2,6-dibromoazulene. Low-temperature scanning probe microscopies with CO-functionalized tip and density functional theory calculations have been used to elucidate their structural properties. <br>

Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation

2001 ◽  
Vol 56 (1) ◽  
pp. 13-24 ◽  
Author(s):  
Hans Bock ◽  
Sven Holl ◽  
Volker Krenzel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Density Functional Theory Calculation ◽  
Density Functional Theory Calculations ◽  
Structural Data ◽  
Basis Sets ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Density Functional Theory Optimization

Abstract The structures of tri-and tetraiodo-substituted carbon compounds are determined either expe­rimentally by X-Ray Structure Analysis or, because crystallization of tetraiodothiophene could not be achieved, approximated by Density Functional Theory optimization of structural data from a donor/acceptor complex. The structures show noteworthy details such as a second po­lymorph of tetraiodoethene crystallized by sublimation or herringbone crystal packing patterns of tetraiodopyrrole derivatives. All molecular geometries are discussed and compared based on relativistic density functional theory calculations with 6 -31G* basis sets including iodine pseudopotentials. They reproduce even finer structural details due to van der Waals repulsion of the bulky iodo substituents. Natural Bond Orbital (NBO) charge distributions suggest positive partial charges at all iodine centers with the strongest polarization Cδ㊀ → Iδ㊉ in HCI3, which contains well over 97% iodine.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

EFFECTS OF SURFACE OXYGEN ON THE ELECTRONIC PROPERTIES OF SILICON NANOCLUSTERS

2006 ◽  
Vol 05 (01) ◽  
pp. 13-21 ◽  
Author(s):  
YING DAI ◽  
BAIBIAO HUANG ◽  
LIN YU ◽  
SHENGHAO HAN ◽  
DADI DAI
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Bridge Structure ◽  
Surface Oxygen ◽  
Silicon Nanoclusters ◽  
Silicon Clusters ◽  
Functional Theory

We have studied the effects of surface oxygen and its bond structure on the electronic properties of silicon nanoclusters by means of density functional theory calculations. The results of the energy gap as a function of the nanocluster size in hydrogen-terminated and oxygen-adsorbed silicon clusters provide a well interpretation of several experiments. The nature of electronic and optical properties of silicon nanoclusters has been discussed and attributed to the oxygen in both the Si=O double bond structure and Si–O–Si bridge structure.

SPECTROSCOPIC PROPERTIES OF INDIUM-DOPED CdO NANOSTRUCTURES SUPPORTED BY DFT CALCULATIONS

2019 ◽  
Vol 26 (04) ◽  
pp. 1850169 ◽  
Author(s):  
MUDAR AHMED ABDULSATTAR ◽  
SHATHA SHAMMON BATROS ◽  
ALI J. ADDIE
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Energy Gap ◽  
Cadmium Oxide ◽  
Density Functional Theory Calculations ◽  
Molecular Cluster ◽  
Functional Theory ◽  
Lattice Constants ◽  
In Doping

Indium-doped cadmium oxide nanocrystals are examined using experimental and theoretical techniques. Raman, UV–Vis, and XRD facilities are used to examine Indium-doped CdO nanostructures with three doping ratios 2%, 4% and 6% weight percentages. Density functional theory (DFT) is used to check and compare lattice constants, energy gaps, and Raman vibrational properties. The presently suggested cages for the cubic rock-salt structured clusters adopted by CdO are called cuboids. These cuboids are investigated in bare, and hydrogen surface passivated cases. Experimental results of In-doped CdO show an increase of lattice constants and energy gap. The same trend is observed using density functional theory calculations. The experimental longitudinal optical Raman peak at 556[Formula: see text]cm[Formula: see text] encounters blue shifting to 561.5 [Formula: see text]cm[Formula: see text] at 6% weight percentages In doping. This result is in the same trend using DFT calculations of In-doped CdO hydrogen passivated tetracuboid molecular cluster that shifted from 510.2[Formula: see text]cm[Formula: see text] to 531.3[Formula: see text]cm[Formula: see text] upon In doping. No Burstein–Moss effect is observed by the theoretical model.

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

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