A graph-structural method for prediction of polymer properties

Corrêa, Reginaldo O.; Telles, A. Silva; Ourique, J.E.S.

doi:10.1590/s0104-66322004000400011

Cited by 3 publications

(2 citation statements)

References 4 publications

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“…The units in new group contribution methods are usually central atoms with their surrounding. Their contributions are obtained by fitting of an adopted mathematical/physical function to a set of experimental data 1, 2…”

Section: Introductionmentioning

confidence: 99%

Application of the group contribution approach to Nafion swelling

Randová

Bartovská

Hovorka

et al. 2008

J of Applied Polymer Sci

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The anisotropic swelling of Nafion 112 membrane in pure organic liquids was monitored by an optical method. The findings were used as a basis for application of the group contribution method to the relative expansion in equilibrium. From a total of 38 organic liquids under study, 26 were selected as an evaluational set from which the group and structural group contributions were assigned. The remaining 12 compounds were used as the testing set.Value of AE1.5% in relative expansions was determined to be the experimental error. Maximum differences between the experimental and calculated relative expansions in both sets did not exceed the value of AE3%.

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Section: Introductionmentioning

confidence: 99%

Application of the group contribution approach to Nafion swelling

Randová

Bartovská

Hovorka

et al. 2008

J of Applied Polymer Sci

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“…8 The dramatic influence of the polar nature of the triazole nucleus on the physical properties of 11 is also evident in the solubility of 11, which is fully soluble in methanol, in sharp contrast to the corresponding octyl-substituted polymers based on styrene, acrylate, or vinyl pyridine monomers which are totally insoluble in methanol. Similarly enhanced properties were observed for the homopolymer based on the phenyl monomer, 5, which showed a T g of 148°C and solubility in ethanol.…”

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confidence: 99%

A Versatile New Monomer Family: Functionalized 4-Vinyl-1,2,3-Triazoles via Click Chemistry

et al. 2006

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The field of polymer science has undergone a renaissance in recent years as the ability to design, construct, and functionalize macromolecules to fit targeted applications develops. 1 While these applications are diverse, the majority of the polymer structures are based on polymerization or functionalization of vinyl monomers derived from a limited range of families. 2 Classic examples include the extensively studied and widely used styrenic, acrylate, or R-olefin-based monomer systems. The development of a new vinyl monomer family that combines the attractive features of thermal and chemical stability, yet having functional handles for compositional versatility, would represent a significant advance in the area of functionalized materials.Key considerations in the design of a novel type of vinyl monomer include the synthetic accessibility of the basic monomer unit and its ease of functionalization. Recently, the advantages of using the "click" chemistry concept and, specifically, the Cu(I)-catalyzed cycloaddition of azides and alkynes as a powerful tool in the design and synthesis of materials have been demonstrated. 3 The benign reaction conditions, functional group tolerance, quantitative yields, and broad applicability of this chemistry make it ideal for the development of unique vinylic monomers based on a triazole nucleus. In this report, we describe the first examples of an expanding library of triazole-based monomers, which are certain to have importance as polar and chemically versatile components for materials development.As shown in Figure 1, 4-vinyl-1,2,3-triazole monomers are expected to possess many of the outstanding features of traditional monomers, such as styrenics, vinyl pyridines, and acrylates. These features include an aromatic nucleus, stability to both acid and base treatment, a large dipole moment, and access to structural diversity through substitution at N-1. We now report the synthesis of a family of functionalized 4-vinyl-1,2,3-triazole monomers 4 that combine into a single structure many of the desirable features found in established monomers.Two distinct synthetic methods were examined for the preparation of 4-vinyl-1,2,3-triazoles. An initial one-pot approach was driven by the orthogonality of "click" chemistry which allows multiple chemical transformations to occur in solution without interference. 5 Coupling of a mixture of 1-trimethylsilyl-2-vinyl acetylene, 1, and an alkyl/aryl halide leads in one pot to the desired 4-vinyl-1,2,3-triazole derivatives. This is illustrated in Scheme 1 for iodobenzene, 2, which undergoes an in situ azidation by reaction with sodium azide and L-proline in the presence of Cu(I) to give azidobenzene, 3. Concurrently, 1 undergoes reaction with tetra-nbutylammonium fluoride to give the active terminal acetylene, 4.In situ coupling of 3 and 4, again by Cu(I) catalysis, then leads to 1-phenyl-4-vinyl-1,2,3-triazole, 5, in 73% overall yield (Scheme 1).The modular nature of "click" chemistry can also be exploited in an alternative two-step approach fo...

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Development of Mathematical Model Using Group Contribution Method to Predict Exposure Limit Values in Air for Safeguarding Health

El‐Harbawi

Trang

2015

Advances in Intelligent Systems and Computing

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A graph-structural method for prediction of polymer properties

Cited by 3 publications

References 4 publications

Application of the group contribution approach to Nafion swelling

Application of the group contribution approach to Nafion swelling

A Versatile New Monomer Family: Functionalized 4-Vinyl-1,2,3-Triazoles via Click Chemistry

Development of Mathematical Model Using Group Contribution Method to Predict Exposure Limit Values in Air for Safeguarding Health

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