scholarly journals Heterometal Grafted metalla-ynes and Poly(metalla-ynes): A Review on Structure–Property Relationships and Applications

Polymers ◽  
2021 ◽  
Vol 13 (21) ◽  
pp. 3654
Author(s):  
Rayya A. Al-Balushi ◽  
Ashanul Haque ◽  
Idris J. Al-Busaidi ◽  
Houda Al-Sharji ◽  
Muhammad S. Khan
Keyword(s):  
Physical Properties ◽  
Main Chain ◽  
Functional Materials ◽  
Photo Luminescence ◽  
Structural Features ◽  
Side Chain ◽  
Structure Property ◽  
Molecular Scaffolds ◽  
Structure Property Relationships ◽  
Rigid Rod

Metalla-ynes and poly(metalla-ynes) have emerged as unique molecular scaffolds with fascinating structural features and intriguing photo-luminescence (PL) properties. Their rigid-rod conducting backbone with tunable photo-physical properties has generated immense research interests for the design and development of application-oriented functional materials. Introducing a second d- or f-block metal fragment in the main-chain or side-chain of a metalla-yne and poly(metalla-yne) was found to further modulate the underlying features/properties. This review focuses on the photo-physical properties and opto-electronic (O-E) applications of heterometal grafted metalla-ynes and poly(metalla-ynes).

scholarly journals Main-Chain Phosphorus-Containing Polymers for Therapeutic Applications

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1716 ◽  
Author(s):  
Paul Strasser ◽  
Ian Teasdale
Keyword(s):  
Main Chain ◽  
Functional Materials ◽  
Synthesis Methods ◽  
Central Feature ◽  
Structure Property ◽  
Therapeutic Applications ◽  
Structure Property Relationships ◽  
Phosphorus Containing ◽  
Therapeutic Context ◽  
Art Research

Polymers in which phosphorus is an integral part of the main chain, including polyphosphazenes and polyphosphoesters, have been widely investigated in recent years for their potential in a number of therapeutic applications. Phosphorus, as the central feature of these polymers, endears the chemical functionalization, and in some cases (bio)degradability, to facilitate their use in such therapeutic formulations. Recent advances in the synthetic polymer chemistry have allowed for controlled synthesis methods in order to prepare the complex macromolecular structures required, alongside the control and reproducibility desired for such medical applications. While the main polymer families described herein, polyphosphazenes and polyphosphoesters and their analogues, as well as phosphorus-based dendrimers, have hitherto predominantly been investigated in isolation from one another, this review aims to highlight and bring together some of this research. In doing so, the focus is placed on the essential, and often mutual, design features and structure–property relationships that allow the preparation of such functional materials. The first part of the review details the relevant features of phosphorus-containing polymers in respect to their use in therapeutic applications, while the second part highlights some recent and innovative applications, offering insights into the most state-of-the-art research on phosphorus-based polymers in a therapeutic context.

scholarly journals 1,3-Diketone Calix[4]arene Derivatives—A New Type of Versatile Ligands for Metal Complexes and Nanoparticles

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1214
Author(s):  
Sergey N. Podyachev ◽  
Rustem R. Zairov ◽  
Asiya R. Mustafina
Keyword(s):  
Structural Diversity ◽  
Building Blocks ◽  
Structural Features ◽  
Structure Property ◽  
One Pot ◽  
Arene Ligands ◽  
Structure Property Relationships ◽  
New Type ◽  
Synthetic Routes ◽  
Magnetic Resonance Imaging Mri

The present review is aimed at highlighting outlooks for cyclophanic 1,3-diketones as a new type of versatile ligands and building blocks of the nanomaterial for sensing and bioimaging. Thus, the main synthetic routes for achieving the structural diversity of cyclophanic 1,3-diketones are discussed. The structural diversity is demonstrated by variation of both cyclophanic backbones (calix[4]arene, calix[4]resorcinarene and thiacalix[4]arene) and embedding of different substituents onto lower or upper macrocyclic rims. The structural features of the cyclophanic 1,3-diketones are correlated with their ability to form lanthanide complexes exhibiting both lanthanide-centered luminescence and magnetic relaxivity parameters convenient for contrast effect in magnetic resonance imaging (MRI). The revealed structure–property relationships and the applicability of facile one-pot transformation of the complexes to hydrophilic nanoparticles demonstrates the advantages of 1,3-diketone calix[4]arene ligands and their complexes in developing of nanomaterials for sensing and bioimaging.

scholarly journals Probing the structure of framework materials by high pressure and the example of a magnetic, non-porous coordination polymer

2015 ◽  
Vol 71 (3) ◽  
pp. 247-249 ◽  
Author(s):  
Francesca P. A. Fabbiani
Keyword(s):  
High Pressure ◽  
Coordination Polymer ◽  
Coordination Compounds ◽  
Functional Materials ◽  
Research Tool ◽  
Structure Property ◽  
Framework Materials ◽  
Porous Framework ◽  
Structure Property Relationships ◽  
Porous Coordination Polymer

High pressure has become an indispensable research tool in the quest for novel functional materials. High-pressure crystallographic studies on non-porous, framework materials based on coordination compounds are markedly on the rise, enabling the unravelling of structural phenomena and taking us a step closer to the derivation of structure–property relationships.

Thermotropic Chiral Nematic Polymers as Optical Materials

1989 ◽  
Vol 175 ◽  
Author(s):  
S.H. Chen ◽  
M.L. Tsai ◽  
S.D. Jacobs
Keyword(s):  
Optical Materials ◽  
Helical Structure ◽  
Structural Features ◽  
Optically Active ◽  
Structure Property ◽  
Chiral Compound ◽  
Structure Property Relationships ◽  
Chiral Nematic ◽  
Chiral Structures ◽  
Nematic Polymers

AbstractChiral nematic copolymers based on optically active cholesterol, dihydrocholesterol, (R)-(+)- and (S)-(−)-1-phenylethylamine, and (+)- and (−)- isopinocampheol were synthesized and characterized for the investigations of thermotropic and optical properties. Although helical sense does not appear to correlate with the sign of [α]D of the precursor chiral compound as suggested by the observations of cholesteryl and dihydrocholesteryl copolymers, the inversion of chirality in the pendant group, (R)-(+)- vs (S)-(−)-1-phenylethylamine, does lead to the opposite handedness in the resultant helical structure. To better understand the structure-property relationships involving helical sense and twisting power, systematic studies of the roles played by both nematogenic and chiral structures as well as other structural features of the comonomers should be conducted.

scholarly journals Defining side chain successions in anthracene-based poly(arylene ethynylene)-alt-poly(phenylene vinylene)s: probing structure–property relationships

2019 ◽  
Vol 10 (39) ◽  
pp. 5339-5347
Author(s):  
Christoph Ulbricht ◽  
Nassima Bouguerra ◽  
Samuel Inack Ngi ◽  
Oliver Brüggemann ◽  
Daniel A. M. Egbe
Keyword(s):  
Conjugated Polymers ◽  
Spectroscopic Study ◽  
Side Chain ◽  
Phenylene Vinylene ◽  
Structure Property ◽  
Structure Property Relationships

A detailed spectroscopic study of nine conjugated polymers with various octyloxy/2-ethylhexyloxy side chain sequences prepared using optimized regio-selective synthetic pathways.

scholarly journals Predicting permeability via statistical learning on higher-order microstructural information

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Magnus Röding ◽  
Zheng Ma ◽  
Salvatore Torquato
Keyword(s):  
Neural Networks ◽  
Physical Properties ◽  
Specific Surface ◽  
Correlation Functions ◽  
Quantitative Structure ◽  
Structure Property ◽  
Complex Materials ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Point Correlation

Abstract Quantitative structure–property relationships are crucial for the understanding and prediction of the physical properties of complex materials. For fluid flow in porous materials, characterizing the geometry of the pore microstructure facilitates prediction of permeability, a key property that has been extensively studied in material science, geophysics and chemical engineering. In this work, we study the predictability of different structural descriptors via both linear regressions and neural networks. A large data set of 30,000 virtual, porous microstructures of different types, including both granular and continuous solid phases, is created for this end. We compute permeabilities of these structures using the lattice Boltzmann method, and characterize the pore space geometry using one-point correlation functions (porosity, specific surface), two-point surface-surface, surface-void, and void-void correlation functions, as well as the geodesic tortuosity as an implicit descriptor. Then, we study the prediction of the permeability using different combinations of these descriptors. We obtain significant improvements of performance when compared to a Kozeny-Carman regression with only lowest-order descriptors (porosity and specific surface). We find that combining all three two-point correlation functions and tortuosity provides the best prediction of permeability, with the void-void correlation function being the most informative individual descriptor. Moreover, the combination of porosity, specific surface, and geodesic tortuosity provides very good predictive performance. This shows that higher-order correlation functions are extremely useful for forming a general model for predicting physical properties of complex materials. Additionally, our results suggest that artificial neural networks are superior to the more conventional regression methods for establishing quantitative structure–property relationships. We make the data and code used publicly available to facilitate further development of permeability prediction methods.

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.

QSPR STUDY OF RHEOLOGICAL AND MECHANICAL PROPERTIES OF CHLOROPRENE RUBBER ACCELERATORS

2014 ◽  
Vol 87 (2) ◽  
pp. 219-238 ◽  
Author(s):  
Roberto Todeschini ◽  
Viviana Consonni ◽  
Davide Ballabio ◽  
Andrea Mauri ◽  
Matteo Cassotti ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Mathematical Models ◽  
Structural Features ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Cure Time ◽  
Chloroprene Rubber ◽  
Experimental Values ◽  
Rubber Accelerators

ABSTRACT In this preliminary study, mathematical models based on Quantitative Structure Property Relationships (QSPR) were applied in order to analyze how molecular structure of chloroprene rubber accelerators relates to their rheological and mechanical properties. QSPR models were developed in order to disclose which structural features mainly affect the mechanism of vulcanization. In such a way QSPR can help in a faster and more parsimonious design of new chloroprene rubber curative molecules. Regression mathematical models were calibrated on two rheological properties (scorch time and optimum cure time) and three mechanical properties (modulus 100%, hardness, and elongation at break). Models were calculated using experimental values of 14 accelerators belonging to diverse chemical classes and validated by means of different strategies. All the derived models gave a good degree of fitting (R2 values ranging from 84.5 to 98.7) and a satisfactory predictive power. Moreover, some hypotheses on the correlations between specific structural features and the analyzed rheological and mechanical properties were drawn. Owing to the relatively small set of accelerators used to calibrate the models, these hypotheses should be further investigated and proved.

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