The Relation Between Molecular Packing or Morphology and Chemical Structure or Processing Conditions: the Effect on Electronic Properties

2014 ◽  
Vol 24 (17) ◽  
pp. 2530-2536 ◽  
Author(s):  
Pramod Kumar ◽  
Kammasandra Nanajunda Shivananda ◽  
Wojciech Zajączkowski ◽  
Wojciech Pisula ◽  
Yoav Eichen ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Chemical Structure ◽  
Molecular Packing ◽  
Processing Conditions

Energetics and Optimal Molecular Packing for Singlet Fission in BN-doped Perylenes: Electronic Adiabatic State Basis Screening

2021 ◽  
Author(s):  
Anurag Singh ◽  
Alexander Humeniuk ◽  
Merle Insa Silja Röhr
Keyword(s):  
Electronic Properties ◽  
Molecular Packing ◽  
Photovoltaic Devices ◽  
Singlet Fission ◽  
Adiabatic State

Singlet fission has the potential to increase the efficiency of photovoltaic devices, but the design of suitable chromophores is notoriously difficult. Both the electronic properties of the monomer and the...

The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays

2017 ◽  
Vol 19 (28) ◽  
pp. 18709-18720 ◽  
Author(s):  
Sheridan Few ◽  
Cleaven Chia ◽  
Daniel Teo ◽  
James Kirkpatrick ◽  
Jenny Nelson
Keyword(s):  
Charge Separation ◽  
Chemical Structure ◽  
Molecular Packing ◽  
Large Influence ◽  
The Impact

Calculations show that molecular packing motif and direction of separation have a large influence on the energetic landscape for charge separation in fullerene arrays.

Impact of molecular packing rearrangement on solid-state fluorescence: polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6

CrystEngComm ◽  
2019 ◽  
Vol 21 (39) ◽  
pp. 5931-5946 ◽  
Author(s):  
Tamara A. Vaganova ◽  
Yurij V. Gatilov ◽  
Enrico Benassi ◽  
Igor P. Chuikov ◽  
Denis P. Pishchur ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Molecular Packing ◽  
Solid State Fluorescence

Relationship between the hetarylamine chemical structure, crystal packing in homo- and co-crystals, and fluorescence effects (quenching, bathochromic and hypsochromic shifts).

Application of Orthogonal Design on Optimization of Spinning Conditions for BTDA-TDI/MDI Ternary Copolyimide Fiber

2014 ◽  
Vol 789 ◽  
pp. 209-214 ◽  
Author(s):  
Bing Hua Guo ◽  
Yu Dong Ren ◽  
Lei Chen ◽  
Jun Rong Yu ◽  
Jing Zhu ◽  
...  
Keyword(s):  
Tensile Strength ◽  
Chemical Structure ◽  
Optimal Parameter ◽  
Orthogonal Design ◽  
Phenyl Isocyanate ◽  
Toluene Diisocyanate ◽  
Wet Spinning ◽  
Processing Conditions ◽  
Tetracarboxylic Acid ◽  
Ftir Spectrometry

A polyimide fiber derived from benzophenone-3,3’,4,4’-tetracarboxylic acid dianhydride (BTDA), toluene diisocyanate (TDI) and 4,4’-methylenebis (phenyl isocyanate) (MDI) has been prepared by wet spinning. The chemical structure of the synthetic polyimide was characterized by Fourier transform infrared (FTIR) spectrometry. Also, field emission scanning electron microscope (FESEM) was used to observe the surface and cross-section morphologies of the resulting fibers. In addition, the obtained fibers possessed good thermal and thermo-oxidative stabilities with the initial degradation temperatures in air and nitrogen 499°C and 527°C, respectively. In order to obtain the optimized processing conditions, orthogonal design was applied. An optimal parameter combination was determined which leaded to maximum of tensile strength . As evidenced by variance analysis, the tensile strength of resultant fibers was influenced by negative draw ratio of spinneret remarkably making it the significant factor.

Effect of Processing Conditions on Properties of KMnO4-Treated PAN Fibers

2013 ◽  
Vol 821-822 ◽  
pp. 23-27
Author(s):  
Xiang Li ◽  
Chun Yi Liu ◽  
Ai Wen Qin ◽  
Xin Zhen Zhao ◽  
Chun Ju He
Keyword(s):  
Mechanical Properties ◽  
Aqueous Solution ◽  
Chemical Structure ◽  
Suitable Condition ◽  
Wide Angle ◽  
Processing Conditions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Scanning Electron ◽  
Pan Fibers

Plasticized polyacrylonitrile(PAN) fibers have been chemically impregnated with aqueous solution of KMnO4under varying conditions of temperature and time. The effect of modification conditions on the chemical structure and the mechanical properties of precursor fibers are characterized by wide-angle X-ray diffraction, Fourier transform infrared spectroscopy and scanning electron microscope. The experimental results show that KMnO4can be used not only as catalyst for cyclization reaction, but also as plasticizer. The chemical modification between KMnO4and PAN can not occur below70°C, the most suitable condition for modification is performed at 80°C for 5 min.

scholarly journals Recent progress in well-defined higher azaacenes (n ≥ 6): synthesis, molecular packing, and applications

2020 ◽  
Vol 4 (12) ◽  
pp. 3419-3432 ◽  
Author(s):  
Zhongbo Zhang ◽  
Qichun Zhang
Keyword(s):  
Single Crystal ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Recent Progress ◽  
Molecular Packing ◽  
Single Crystal Structures

In this review, we will focus on the recent progress in the synthetic strategies, photo-electronic properties, molecular packing modes and applications of azaacenes (n ≥ 6) with single-crystal structures.

Revealing the influence of the solvent evaporation rate and thermal annealing on the molecular packing and charge transport of DPP(TBFu)2

2016 ◽  
Vol 4 (21) ◽  
pp. 4654-4661 ◽  
Author(s):  
Guangchao Han ◽  
Xingxing Shen ◽  
Ruihong Duan ◽  
Hua Geng ◽  
Yuanping Yi
Keyword(s):  
Charge Transport ◽  
Thermal Annealing ◽  
Evaporation Rate ◽  
Solvent Evaporation ◽  
Molecular Packing ◽  
Atomistic Simulations ◽  
Processing Conditions ◽  
Charge Mobility

Correlation between charge mobility and molecular packing is revealed for the samples fabricated under different processing conditions via atomistic simulations.

scholarly journals Topological Aspects of Boron Nanotubes

2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Jia-Bao Liu ◽  
Hani Shaker ◽  
Imran Nadeem ◽  
Muhammad Hussain
Keyword(s):  
Thermal Stability ◽  
Electronic Properties ◽  
Chemical Structure ◽  
Chemical Properties ◽  
Topological Indices ◽  
The Other ◽  
Theoretical Studies ◽  
Physical And Chemical Properties ◽  
Physical And Chemical ◽  
And Chemical Properties

The degree-based topological indices are used to correlate the physical and chemical properties of a molecule with its chemical structure. Boron nanotubular structures are high-interest materials due to the presence of multicenter bonds and have novel electronic properties. These materials have some important issues in nanodevice applications like mechanical and thermal stability. Therefore, they require theoretical studies on the other properties. In this paper, we present certain degree-based topological indices such as ABC, the fourth ABC, GA, and the fifth GA indices for boron triangular and boron-α nanotubes.

Thermal Stability Of Rigid-rod Polymers

1988 ◽  
Vol 134 ◽  
Author(s):  
Lisa R. Denny ◽  
Ivan J. Goldfarb ◽  
Edward J. Soloski
Keyword(s):  
Thermal Stability ◽  
Chemical Structure ◽  
Processing Conditions ◽  
Thermal Gravimetric ◽  
Polymer Systems ◽  
Environmental Resistance ◽  
Factors Influencing ◽  
Rigid Rod ◽  
Aromatic Heterocyclic ◽  
Thermal Stability Of

ABSTRACTOne of the primary factors influencing the research and development of rigid-rod polymers in the Materials Laboratory has been the excellent environmental resistance of this class of aromatic heterocyclic benzobisazole polymers. Thermal stability of these materials has been determined utilizing thermal analytical, Isothermal Aging and combined Thermal Gravimetric-Mass Spectrometry (TG-MS) techniques. Correlations between the thermal stability and chemical structure, varying substituent groups and processing conditions for these polymers have been observed. An overview of the thermal stability of these rigid-rod polymer systems is presented.

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