scholarly journals Progress on Exploring the Luminescent Properties of Organic Molecular Aggregates by Multiscale Modeling

2022 ◽  
Vol 9 ◽  
Author(s):  
Jingyi Zhao ◽  
Xiaoyan Zheng
Keyword(s):  
Multiscale Modeling ◽  
Photophysical Properties ◽  
Luminescent Properties ◽  
Molecular Aggregates ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Intrinsic Mechanism ◽  
Potential Applications ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Luminescent molecular aggregates have attracted worldwide attention because of their potential applications in many fields. The luminescent properties of organic aggregates are complicated and highly morphology-dependent, unraveling the intrinsic mechanism behind is urgent. This review summarizes recent works on investigating the structure–property relationships of organic molecular aggregates at different environments, including crystal, cocrystal, amorphous aggregate, and doped systems by multiscale modeling protocol. We aim to explore the influence of intermolecular non-covalent interactions on molecular packing and their photophysical properties and then pave the effective way to design, synthesize, and develop advanced organic luminescent materials.

scholarly journals Barbituric Acid Based Fluorogens: Synthesis, Aggregation-Induced Emission, and Protein Fibril Detection

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 32 ◽  
Author(s):  
Siyang Ding ◽  
Bicheng Yao ◽  
Louis Schobben ◽  
Yuning Hong
Keyword(s):  
Barbituric Acid ◽  
Fluorescent Dyes ◽  
Photophysical Properties ◽  
Wavelength Region ◽  
Structure Property ◽  
Aggregation Induced Emission ◽  
Long Wavelength ◽  
Structure Property Relationships ◽  
Potential Applications ◽  
Protein Fibril

Fluorescent dyes, especially those emitting in the long wavelength region, are excellent candidates in the area of bioassay and bioimaging. In this work, we report a series of simple organic fluorescent dyes consisting of electron-donating aniline groups and electron-withdrawing barbituric acid groups. These dyes are very easy to construct while emitting strongly in the red region in their solid state. The photophysical properties of these dyes, such as solvatochromism and aggregation-induced emission, are systematically characterized. Afterward, the structure–property relationships of these barbituric acid based fluorogens are discussed. Finally, we demonstrate their potential applications for protein amyloid fibril detection.

scholarly journals Probing the Interactions of Porphyrins with Macromolecules Using NMR Spectroscopy Techniques

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1942
Author(s):  
Ilche Gjuroski ◽  
Julien Furrer ◽  
Martina Vermathen
Keyword(s):  
Nmr Spectroscopy ◽  
Photophysical Properties ◽  
Optical Methods ◽  
Spectroscopic Techniques ◽  
Control Mechanisms ◽  
Dynamic Information ◽  
Non Covalent Interactions ◽  
And Control ◽  
And Diffusion ◽  
Covalent Interactions

Porphyrinic compounds are widespread in nature and play key roles in biological processes such as oxygen transport in blood, enzymatic redox reactions or photosynthesis. In addition, both naturally derived as well as synthetic porphyrinic compounds are extensively explored for biomedical and technical applications such as photodynamic therapy (PDT) or photovoltaic systems, respectively. Their unique electronic structures and photophysical properties make this class of compounds so interesting for the multiple functions encountered. It is therefore not surprising that optical methods are typically the prevalent analytical tool applied in characterization and processes involving porphyrinic compounds. However, a wealth of complementary information can be obtained from NMR spectroscopic techniques. Based on the advantage of providing structural and dynamic information with atomic resolution simultaneously, NMR spectroscopy is a powerful method for studying molecular interactions between porphyrinic compounds and macromolecules. Such interactions are of special interest in medical applications of porphyrinic photosensitizers that are mostly combined with macromolecular carrier systems. The macromolecular surrounding typically stabilizes the encapsulated drug and may also modify its physical properties. Moreover, the interaction with macromolecular physiological components needs to be explored to understand and control mechanisms of action and therapeutic efficacy. This review focuses on such non-covalent interactions of porphyrinic drugs with synthetic polymers as well as with biomolecules such as phospholipids or proteins. A brief introduction into various NMR spectroscopic techniques is given including chemical shift perturbation methods, NOE enhancement spectroscopy, relaxation time measurements and diffusion-ordered spectroscopy. How these NMR tools are used to address porphyrin–macromolecule interactions with respect to their function in biomedical applications is the central point of the current review.

Self-assembly mode and supramolecular framework of cyclopentanocucurbit[6]uril and aromatic amines

2021 ◽  
Vol 25 ◽  
Author(s):  
Jun Zheng ◽  
Yan Mei Jin ◽  
Xi Nan Yang ◽  
Lin Zhang ◽  
Dao Fa Jiang ◽  
...  
Keyword(s):  
Self Assembly ◽  
Functional Materials ◽  
Supramolecular Interactions ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
Characterization Methods ◽  
Potential Applications ◽  
Non Covalent Interactions ◽  
Multi Level ◽  
Covalent Interactions

: Single-crystal X-ray diffraction analysis, nuclear magnetic resonance (NMR), and other characterization methods are used to characterize the complexes formed by cyclopentano-cucurbit[6]uril (abbreviated as CyP6Q[6]) as a host interacting with p-aminobenzenesulfonamide (G1), 4,4'-diaminobiphenyl (G2), and (E)-4,4'-diamino-1,2-diphenylethene (G3) as guests, respectively. The experimental results show that these three aromatic amine molecules have the same interaction mode with CyP6Q[6], interacting with its negatively electric potential portals. The supramolecular interactions include non-covalent interactions of hydrogen bonding and ion-dipole between host and guest molecules. CdCl2 acts as a structureinducing agent to form self-assemblies of multi-dimensional and multi-level supramolecular frameworks that may have potential applications in various functional materials.

Structural modification strategies for the rational design of red/NIR region BODIPYs

2014 ◽  
Vol 43 (13) ◽  
pp. 4778-4823 ◽  
Author(s):  
Hua Lu ◽  
John Mack ◽  
Yongchao Yang ◽  
Zhen Shen
Keyword(s):  
Rational Design ◽  
Structural Modification ◽  
Photophysical Properties ◽  
Structure Property ◽  
Structure Property Relationships

The structure–property relationships of red/NIR region BODIPY dyes is analyzed, so that trends in their photophysical properties can be readily compared.

Review of Hierarchical Multiscale Modeling to Describe the Mechanical Behavior of Amorphous Polymers

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
J. L. Bouvard ◽  
D. K. Ward ◽  
D. Hossain ◽  
S. Nouranian ◽  
E. B. Marin ◽  
...  
Keyword(s):  
Mechanical Behavior ◽  
Multiscale Modeling ◽  
Coarse Graining ◽  
Amorphous Polymers ◽  
Multiscale Methods ◽  
Structure Property ◽  
Lightweight Materials ◽  
Structure Property Relationships ◽  
Modeling Strategy ◽  
Hierarchical Multiscale

Modern computational methods have proved invaluable for the design and analysis of structural components using lightweight materials. The challenge of optimizing lightweight materials in the design of industrial components relates to incorporating structure-property relationships within the computational strategy to incur robust designs. One effective methodology of incorporating structure-property relationships within a simulation-based design framework is to employ a hierarchical multiscale modeling strategy. This paper reviews techniques of multiscale modeling to predict the mechanical behavior of amorphous polymers. Hierarchical multiscale methods bridge nanoscale mechanisms to the macroscale/continuum by introducing a set of structure-property relationships. This review discusses the current state of the art and challenges for three distinct scales: quantum, atomistic/coarse graining, and continuum mechanics. For each scale, we review the modeling techniques and tools, as well as discuss important recent contributions. To help focus the review, we have mainly considered research devoted to amorphous polymers.

scholarly journals Combining Defects in a Single Nanographene: A Fully Helical Saddle Ribbon

Synlett ◽  
2019 ◽  
Vol 30 (09) ◽  
pp. 997-1002 ◽  
Author(s):  
Carlos Cruz ◽  
Silvia Castro-Fernández ◽  
Ermelinda Maçôas ◽  
Alba Millán ◽  
Araceli Campaña
Keyword(s):  
Organic Synthesis ◽  
Carbon Nanostructures ◽  
Nonlinear Optical ◽  
Photophysical Properties ◽  
Structure Property ◽  
Chiroptical Properties ◽  
Curved Structures ◽  
Structure Property Relationships ◽  
Linear And Nonlinear ◽  
Controlled Preparation

The controlled preparation of well-defined distorted nanographenes by a bottom-up approach based on organic synthesis permits the direct establishment of unprecedented structure–property relationships in carbon nanostructures. The simultaneous incorporation of various defects in nanographenes affords highly curved structures with novel or enhanced photophysical properties. In this sense, we recently reported a fully helical and saddle-shaped nanographene ribbon containing the first undecabenzo[7]helicene unit. Both its linear and nonlinear optical properties are enhanced in comparison with those of other partially π-extended [7]helicenes. Moreover, the new superhelicene exhibits the highest emission dissymmetry factor (g lum) reported to date for a homochiral nanographene. The combination of both nonlinear and chiroptical properties in nanographenes opens up new possible future applications for those distorted nanostructures.1 Introduction2 Synthesis of Embedded Seven-Membered Rings3 Combination of Defects: Seven-Membered Rings and π-Extended Helicenes4 Conclusions and Outlook

scholarly journals Synthesis and Characterization of Photoluminescence Liquid Crystals Based on Flexible Chain-Bearing Pentafluorinated Bistolanes

Crystals ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 603
Author(s):  
Shigeyuki Yamada ◽  
Masaya Sato ◽  
Tsutomu Konno
Keyword(s):  
Phase Transition ◽  
Liquid Crystals ◽  
Oxygen Atom ◽  
Liquid Crystalline ◽  
Color Change ◽  
Photophysical Properties ◽  
Structure Property ◽  
Flexible Chain ◽  
Structure Property Relationships ◽  
Chiral Nematic

The liquid-crystalline (LC) and photophysical properties of molecules are very sensitive to their electronic and molecular aggregate structures. Herein, to shed light on the structure–property relationships of pentafluorinated bistolane-based photoluminescence (PL) liquid crystals (PLLCs) previously reported by our group, we synthesized pentafluorinated bistolanes with variable flexible chains and evaluated their LC and photophysical properties. The incorporation of an oxygen atom (to afford a 2-methoxyethoxy unit) or an oxygen atom and a methyl group (to afford a 1-methoxyprop-2-oxy unit) into the flexible butoxy chain significantly decreased the temperature of the crystalline-to-LC phase transition, and a chiral nematic phase comprising helical molecular aggregates was observed for the chiral 1-methoxyprop-2-oxy group–bearing bistolane. The synthesized bistolanes exhibited strong blue PL in both solution and crystalline phases; the featuring PL characteristics were maintained in the LC phase (produced by the crystalline-to-LC phase transition) except for a slight PL color change. Thus, it was concluded that the PL behavior of pentafluorinated bistolanes can be modulated by the choice of a suitable flexible chain, and the obtained insights are believed to facilitate the application of PLLCs in thermosensing PL materials.

In situ characterization of Cu–Co oxides for catalytic application

2015 ◽  
Vol 177 ◽  
pp. 249-262 ◽  
Author(s):  
Z. Y. Tian ◽  
H. Vieker ◽  
P. Mountapmbeme Kouotou ◽  
A. Beyer
Keyword(s):  
Thermal Properties ◽  
Chemical Vapor ◽  
Functional Materials ◽  
Catalytic Performance ◽  
Structure Property ◽  
Temperature Oxidation ◽  
Spatially Resolved ◽  
Structure Property Relationships ◽  
Potential Applications

In situ emission and absorption FTIR methods were employed to characterize the spatially resolved structure of binary Co–Cu oxides for low-temperature oxidation of CO and propene. Co–Cu oxide catalysts were controllably synthesized by pulsed-spray evaporation chemical vapor deposition. XRD, FTIR, XPS, UV-vis and helium ion microscopy (HIM) were employed to characterize the as-prepared thin films in terms of structure, composition, optical and thermal properties as well as morphology. In situ emission FTIR spectroscopy indicates that Co3O4, CuCo2O4 and CuO are thermally stable at 650, 655 and 450 °C, respectively. The catalytic tests with absorption FTIR display that the involvement of Co–Cu oxides can initiate CO and C3H6 oxidation at lower temperatures. The results indicate that in situ emission and absorption FTIR are useful techniques to explore the thermal properties and catalytic performance of functional materials, allowing many potential applications in tailoring their temporally and spatially resolved structure-property relationships.

Characterization of Aerogels – Challenges and Prospects

2014 ◽  
Vol 91 ◽  
pp. 54-63 ◽  
Author(s):  
Gudrun Reichenauer
Keyword(s):  
Catalyst Support ◽  
Optical Devices ◽  
Structure Property ◽  
Severe Problem ◽  
The Past ◽  
Structure Property Relationships ◽  
Potential Applications ◽  
Directed Development ◽  
Non Destructive

Aerogels are porous materials with potential applications in fields ranging from thermal insulation, catalyst support, filters, electrical storage, components in optical devices, mechanical damping all the way to drug release. However, careful reliable characterization is the base for both, understanding of fundamental structure - property relationships as well as a directed development of materials and composites for specific applications. The review therefore addressed severe problem upon aerogel characterization that have been identified in the past and presents reliable non-destructive alternatives and novel methods that can be applied for the characterization of aerogels as well as their gel precursors.

Novel Polar Intermetallic π-Systems along the Zintl Border

1998 ◽  
Vol 547 ◽  
Author(s):  
Arnold M. Guloy ◽  
Zhihong Xu
Keyword(s):  
Electronic Materials ◽  
Structure Property ◽  
Zintl Phases ◽  
Group 13 ◽  
Structure Property Relationships ◽  
Inorganic Systems ◽  
Rich Diversity ◽  
Structures And Properties ◽  
Potential Applications

AbstractStudies have shown that complex Zintl phases exhibit a rich diversity of crystal structures. These have also revealed a remarkable success of the Zintl concept in rationalizing stoichiometry, crystal structure and chemical bonding of many main group intermetallics. Still there are unresolved questions about the usefulness of the concept in explaining structure-property relationships in intermetallics near the Zintl border, and as a rational tool in designing new materials. Limitations of the concept are represented by violations often associated with “electron-deficient” phases that contain Group 13 metalloids. Recent investigations on “electron-deficient” Zintl phases containing post transition metals have led to the synthesis of a number of novel inorganic-intermetallic π-systems. Since unique structures and properties are already apparent in normal Zintl phases, it is anticipated that the exploratory synthesis and characterization of conjugated and multiple-bonded inorganic systems will produce not only unusual crystal chemistry but interesting physical properties as well. We report on new complex Zintl phases that include the semiconducting SrCa2In2Ge - which features [In2Ge]6- chains and represents a novel inorganic conjugated π-system analogous to a polyallyl chain with In-In double bonds, and Ca5In9Sn6 - which contains In trimers, [In3]5- analogous and isoelectronic with the aromatic cyclopropenium cation, [C3H3]+. These unusual materials, Zintl π-systems, represent a promising class of electronic materials with a range of potential applications.

Sign in / Sign up

Export Citation Format

Share Document