Bond Parameters Research Articles

Isostructural Inorganic-Organic Piperazine-1,4-diium Chlorido- and Bromidoantimonate(III) Monohydrates: Octahedral Distortions and Hydrogen Bonds.

Halogenidoantimonate(III) monohydrates of the (C4H12N2)[SbX5]·H2O (X = Cl, 1 or Br, 2) formula, crystallizing in the same monoclinic space group of P21/n, are isostructural, with an isostructurality index close to 99%. The single crystal X-ray diffraction data do not show any indication of phase transition in cooling these crystals from room temperature to 85 K. Both hybrid crystals are built up from [SbX6]3– octahedra that are joined together by a common edge forming isolated bioctahedral [Sb2X10]4– units, piperazine-1,4-diium (C4H12N2)2+ cations and water of crystallization molecules. These structural components are joined together by related but somewhat different O/N/C–H···X and N–H···O hydrogen bonded systems. The evolution of structural parameters, notably the secondary Sb–X bonds along with the associated X/Sb–Sb/X–X/Sb angles and O/N/C–H···X hydrogen bonds, as a function of ligand exchange and temperature, along with their influence on the irregularity of [SbX6]3– octahedra, was determined. The comparison of packing features and hydrogen bond parameters, additionally supported by the Hirshfeld surface analysis and data retrieved from the Cambridge Structural Database, demonstrates the hierarchy and importance of hydrogen bond interactions that influence the irregularity of single [SbX6]3– units.

Calibration of parallel bond parameters in bonded particle models via physics-informed adaptive moment optimisation

This study proposes an automated calibration procedure for bond parameters in bonded discrete element modelling. By exploring the underlying physical correlations between microscopic parameters of bonds and macroscopic strength parameters of the continuum to be modelled, the microscopic shear strength and tensile strength are identified as independent variables for calibration purpose. Then a physics-informed iterative scheme is proposed to automatically approximate the bond parameters by viewing the micro-macro relation as an implicitly defined mathematical mapping function. As a result of highly non-convex features of this implicit mapping, the adaptive moment estimation (Adam), which is especially suitable for problems with noisy gradients, is adopted as the basic iterative scheme, in conjunction with other numerical techniques to approximately evaluate the partial derivatives involved. The whole procedure offers a simple and effective framework for bond parameter calibration. A numerical example of SiC ceramic is provided for validation. By compared with some existing calibration methods, the proposed method shows significant advantages in terms of calibration efficiency and accuracy.

Topologically different spin disorder phases of the J1-J2 Heisenberg model on the honeycomb lattice

Searching for spin liquids on the honeycomb J1-J2 Heisenberg model has been attracting great attention in the past decade. In this Paper we investigate the topological properties of the J1-J2 Heisenberg model by introducing nearest-neighbour and next-nearest-neighbour bond parameters. We find that there exist two topologically different phases in the spin disordered regime 0.2<J2/J1<0.5: for J2/J1<0.32, the system is a zero-flux spin liquid which is topological trivial and gapless; for J2/J1>0.32, it is a pi-flux chiral spin liquid, which is topological nontrivial and gapped. These results suggest that there exist two topologically different spin disorder phases in honeycomb J1-J2 Heisenberg model.

Synthesis and characterization of starch sulfates obtained by the sulfamic acid-urea complex

The process of sulfation of starch with sulfamic acid in the presence of urea was studied. The sulfur content of starch sulfate increases with increasing sulfation temperature from 70 to 100 °C. To obtain starch sulfates with a high sulfur content (about 10 wt%), It is advisable to carry out the sulfation process at a temperature of 100 °C for 120 min. Mathematical modeling of the process of sulfation of starch with sulfamic acid in the presence of urea was carried out. The introduction of a sulfate group in the structure of starch is confirmed by FTIR spectroscopy. In the FTIR spectra of sulfated starch, in contrast to the original starch, there are absorption bands at 1255 cm−1, 808-817 cm−1 and 859-867 cm−1, corresponding to sulfate groups. Sulfation of starch with a complex of sulfamic acid - urea can improve the environmental safety and efficiency of the process in comparison with the known methods of sulfation. Initial starch and sulfated starch were analyzed by gel permeation chromatography. The initial starch was shown to have a main peak with Mn 139 kDa and Mw 382 kDa, and sulfated starch has a peak in the chromatogram relating to Mn 44 kDa and Mw 60 kDa. Besides, the quantum chemical calculations of the starch and sulfated starches (in dimer forms) formed when different number of hydroxyl groups in starch were replaced with sulfate groups were performed using the DFT/B3LYP method with 6-31+G (d, p) basis set in the ground state. Firstly, these molecules were optimized. Then, from the optimized geometry of the starch and sulfated starches, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) surfaces, bond parameters, chemical reactivity descriptors such as chemical potential, electron affinity, electronegativity, ionization energy, electrophilicity index and chemical hardness have been calculated theoretically. In addition, spectroscopic analyzes of starch and sulfated starches such as FTIR and 1H NMR were theoretically performed using the same method and compared with each other.

Mechanism of surface hydration of potassium carbonate: Insights from first-principles simulations

In this work, the density functional theory simulations were performed to analyze the hydration mechanism of single and multiple water molecules over K2CO3(0 0 1) surface. A single water molecule preferentially adsorbed on the hollow site through a hydrogen bond and an ionic bond. Mulliken charge analysis showed that electrons were transferred from the potassium atom on K2CO3(0 0 1) surface to the H2O molecule. To investigate the impact of water molecule coverage, the configurations of multiple water molecules adsorbed on K2CO3(0 0 1) surface at different coverages (from 0.5 to 1.5 monolayers) were optimized. The results indicated that one monolayer of water molecules adsorbed on K2CO3(0 0 1) surface is the most stable configuration because of well water-water and water-surface interactions, where four water molecules generate a head-to-tail water chain by hydrogen bonding. Interestingly, the distances between the adjacent molecule layers increased with increasing water coverage, suggesting that the potassium carbonate expands during the earlier hydration process. In addition, the geometric parameters of the hydrogen bonds were obtained and we found that the hydrogen bonds formed by the combination of water molecules on substrate obeyed the bond valence model.

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

AbstractInfrared (IR) and Raman spectroscopic features of silicate glasses are often interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na2O]x[Al2O3]2[SiO2]98−x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order‐based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Thus, the bond length and angle distributions as well as Si–Qn species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF‐MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050‐1120 cm−1) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Qn speciation; and (c) assignment of the Raman bands in the 420‐600 cm−1 region to the bending modes of (SiO)n rings with different sizes (typically, n = 3‐6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF‐MD simulations. This finding invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

Health Status as Result of Analyses of Parameters of Hydrogen Bonds Among Water Molecules in Human Body. Entropy in Living Organisms

Mankind has always been excited about longevity. Biophysical studies indicate that the water in the human body “has departed” from the water at the time of origination of life (Ignatov, 2010; Mosin, Ignatov, 2011). The more rapid the life processes are, the faster the states of orderliness are observed, i.e. entropy in the living organism decreases. Yet this leads to difficulties in compensating entropy with the entropy of the environment, which is associated with metabolism and energy. Such organisms, like mammals, can live up to 100 years. In trees the processes are slower, the states of orderliness are harder to obtain, and entropy decreases more slowly than in animals.There are trees that live for more than 1000 years. For example, a turtle’s life processes are slower than those of mammals and faster than those of trees. It can live up to 300 years. We can define a specific time for each living creature, and their time to a certain degree differs from the time of the environment. This time correlates with parameters of the vital activity of living organisms.Aging is associated with accumulation of errors in DNA replication. The free radicals have an adverse affect on this process. Aging is a non-linear process. The rate of aging increases with time.This paper shows that mountain and melt water is among the most important factors for health and longevity. Other factors are – hereditary, gender, body weight, food, movement, psychological status, family relationships. Keywords : entropy, longevity, spectral analyses, NES, DNES. DOI: 10.7176/JMPB/64-03 Publication date: February 29 th 2020

Исследование природы водородных связей в 3,5-диметилпиразоле

Compounds containing a pyrazole fragment in their structure are part of many medicines and have a wide range of bioactivity (for example, antimicrobial, anti-tuberculosis, etc.), and are also successfully used for the development of various synthetic anti-tumor agents. Interest in them is also caused by the presence of hydrogen bonds, which are the main motive for self-organization of molecules. A theoretical study of the nature of hydrogen bonds in various hydrogen-bound motifs in 3,5-dimethylpyrazole was performed using the DFT/B3LYP/6-31G(d,p) method. The results obtained indicate the possible existence of dimeric, trimeric, and tetrameric cyclic forms. Geometric and energy parameters of hydrogen bonds N-H...N are determined and the energies of donor-acceptor interaction in possible forms of self-organization of the molecules of the studied compound are calculated. It has been established that the hydrogen bond (H-bond) is the result of the interaction of a hybrid unshielded pair of a nitrogen atom of one molecule and a loosening natural orbital between the nitrogen atoms of one molecule and the hydrogen of another molecule (σ* N-H). The formation of the binding σ-orbital of the H-bond indicates the predominance of covalent interaction in the hydrogen bond. The study and analysis of the results showed that the formation of supramolecular systems of 3,5-dimethylpyrazole most likely structures are trimers and tetramers.

Toward Rational Understandings of α-C-H Functionalization: Energetic Studies of Representative Tertiary Amines.

SummaryFunctionalization of α-C–H bonds of tertiary amines to build various α-C–X bonds has become a mainstream in synthetic chemistry nowadays. However, due to lack of fundamental knowledge on α-C–H bond strength as an energetic guideline, rational exploration of new synthetic methodologies remains a far-reaching anticipation. Herein, we report a unique hydricity-based approach to establish the first integrated energetic scale covering both the homolytic and heterolytic energies of α-C–H bonds for 45 representative tertiary amines and their radical cations. As showcased from the studies on tetrahydroisoquinolines (THIQs) by virtue of their thermodynamic criteria, the feasibility and mechanisms of THIQ oxidation were deduced, which, indeed, were found to correspond well with experimental observations. This integrated scale provides a good example to relate bond energetics with mechanisms and thermodynamic reactivity of amine α-C–H functionalization and hence, may be referenced for analyzing similar structure-property problems for various substrates.

Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer mechanism of new 3-hydroxy-4-pyridylisoquinoline compound.

The new 3-hydroxy-4-pyridylisoquinoline compound is attractive and promising lead structure in drug discovery. The pronounced sensitivity of its emission property toward solvent polarity effect was presented in experiment (J. Org. Chem, 2019, 84, 3011). Nevertheless, the experiment was lack of solvent polarity effect on the excited state intramolecular proton transfer (ESIPT) mechanism in detail. In this study, the ESIPT process of this molecule in different polarity solvents were comprehensively expounded by density functional theory (DFT) and time-dependent DFT (TDDFT) methods. In order to ensure the accuracy of the experiment and roundly explore in theoretical level, two ESIPT pathways (1 and 2) based on the N1 and N2 forms of studied molecule were proposed, among which the ESIPT pathway 1 was derived from experiment. The calculated electronic spectrum of both N1 and N2 forms were rather comparable with the experiment. The calculated intramolecular hydrogen bond (IHB) parameters and infrared (IR) vibration spectra determined the enhancement of IHBs at the S1 state under different solvents for both N1 and N2 forms. The frontier molecular orbitals (FMOs) analysis proved that the intramolecular charge transfer (ICT) taken place during photoexcitation. The potential energy curves (PECs) at the S0 and S1 states were constructed to illustrate the solvent polarity effect on ESIPT mechanism. According to potential energy barriers (PEBs) on the PECs at S1 state, it is concluded that the ESIPT pathway 1 was forbidden with exceedingly high PEBs (24.585-25.322 kcal/mol), while the ESIPT pathway 2 was feasible with enough low PEBs (0.100-0.510 kcal/mol), which suggested the inconsequence of the experiment. Based on the PEBs of ESIPT pathway 2 in different solvent, the effect of solvent polarity on ESIPT mechanism was depicted. The results are as follows: the S1 state IHB intensity was enhanced with increasing solvent polarity; the extent of ICT was decreased with the increment of solvent polarity; the S1 state PEB was decreased as the solvent polarity increased. Indeed in short, the ESIPT reaction became more and more likely as the solvent polarity enhanced. We believe that this investigation will be useful to the utilization and development of property for such photochemical substances.

Optimization of CHARMM force field parameters of a prostate cancer drug enzalutamide

Enzalutamide is the most recent and potent clinically available drug molecule used to treat castration-resistant metastatic prostate cancer patients. In the presence of certain mutations on the Androgen receptor, enzalutamide fails to function as an antagonist. The molecular mechanism of this resistance has not been understood clearly. Molecular Dynamics (MD) simulations are a powerful tool to investigate such resistance mechanisms. Insights from MD simulations of receptor-ligand complex heavily depend on the quality of the parameters of the ligands. Thus, we developed and optimized CHARMM Force field parameters of enzalutamide. The initial assignment of parameters was done by using the CHARMM General Force Field (CGenFF) program. After that, using the Force Field Tool Kit (FFTK) partial charges, bond, angle and dihedral parameters of enzalutamide were optimized to reproduce quantum mechanics calculation results. For the validation of parameters, water-octanol partition coefficient, Infrared Spectra (IR) and normal mode analysis calculations were performed. In addition, a 300 ns-long MD simulation of enzalutamide was carried out to assess the ability of the optimized parameters in exploring torsional angle space.

Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes.

The photophysical and photochemical properties of the novel hydrazine sensor TAPHP and the TAPDP generated by the cyclization reaction of TAPHP with hydrazine are investigated using the density functional theory and time-dependent density functional theory. The results show that both the excited-state intramolecular proton transfer and intramolecular charge transfer can occur for TAPHP and TAPDP. Analysis of bond parameters and infrared vibrational spectra indicate that hydrogen bonds are enhanced in the first excited state, which is beneficial to excited-state intramolecular proton transfer. The strength of hydrogen bonds is also visualized by using the independent gradient model and topological analysis. The core-valence bifurcation index and bond critical point parameters are further employed to measure hydrogen bonds. The reaction path of proton transfer is obtained through the potential energy curves. The excitation of TAPHP and TAPDP is attributed to the charge transfer excitation, which is determined by the characteristics of the hole-electron distribution. The reaction site and product configuration are verified by atomic charge and 1H-NMR spectra. The negative free energy difference indicates that the reaction between TAPHP and hydrazine can proceed spontaneously. In addition, the absorption and fluorescence spectra agree well with the experimental results, confirming that TAPHP is an excellent sensor of hydrazine.

The Physical, Mechanical, and Sound Absorption Properties of Sandwich Particleboard (SPb)

While the utilization of wood as a raw material in related industries has been increasing with the population increasing, the availability of wood from natural forests has continued to decline. An alternative to this situation is the manufacture of particleboard from non-wood lignocellulose materials through the modification of sandwich particleboard (SPb) using bamboo strands as reinforcement. In this study, strandsof belangke bamboo (Gigantochloa pruriens W) and tali bamboo (Gigantochloa apus) were utilized. The non-wood particles included sugar palm fibers, cornstalk, and sugarcane bagasse. The board was made in a three-layer composition of the face, back, and core in a ratio of 1: 2: 1. The binder used was 8% isocyanate resin. The sheet was pressed at a temperature of 160°C for 5 min under a pressure of 3.0 N/mm2. Testing included physical and mechanical properties based on the JIS A 5908 (2003) standard, while acoustic testing was based on ISO 11654 (1997) standards. The results showed that using bamboo strands as reinforcement has an effect on the mechanical and physical properties of SPb. Almost all the types of boards met the JIS A 5908 (2003) standards, with the exception of thickness swelling (TS) and internal bond (IB) parameters. Based on the thickness swelling parameter, the C-type board exhibited the best properties. Overall, the B-type board thatused a belangke bamboo strand for the surface and sugarcane bagasse as the core underwent the best treatment. Based on the acoustical parameter, boards using a tali bamboo strand for the surface and sugar palm fiber as the core (E-type board) exhibited good sound absorption properties.

Na2MnLnIII clusters with a non-equivalent core: chiral vs. meso isomerism.

A wide family of clusters with the Na2MnIII6LnIII core derived from an enantiomerically pure or a racemic mixture of Schiff bases lead to the characterization of a unique case of chiral/meso isomers with C3/D3d symmetry respectively, involving the rearrangement of the cluster bond parameters and the change from hepta- to hexacoordination of the central LnIII cation.

Micro hydration structure of aqueous Li+ by DFT and CPMD

Systematic study on microscopic hydration structure of lithium ion hydrated clusters, [Li(H2O)n]+ (n = 1–20), was carried out by density functional theory (DFT) calculations at ωB97XD/6-311++G(d,p) basis l evel and Car-Parrinello molecular dynamics. The DFT calculation results reveal that the four-coordinated structure is the favorable first hydration sphere for [Li(H2O)n]+ (n = 1–20) clusters in the aqueous phase. The second hydration layer of Li+ is 8 water molecules when n ≥ 12. The energy parameters calculation shows that the structures of the first and second hydration shells are relatively steady. For n > 9, the competitive effects of the second and third hydration layers on water molecules arise and the solvent-solvent interactions for outer hydration shell are strengthened. The results of bond parameters declare that the structure of inner hydration shell has little influence on the H2O molecules of outer hydration layer when the first and second hydration spheres of Li+ are saturated. MD simulation results prove Li+ has a strong first hydration shell with Li–O (I, W) distance of 1.970 A. Around 8.66 water with Li–O (I, W) distance of 4.10 A from the second hydration shell. Both DFT and CPMD show Li+ possesses a second hydration shell which is dominantly surrounded by 8 water molecules.

Molecular Docking Studies of Potential Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as Inhibitor antimalaria

The purpose of this research is to analysis the potential Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as an inhibitor Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR) compound for antimalaria. The method used to analysis the potential Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as an antimalaria was insilico approach by molecular docking using Autodock Vina. Based on the free energy parameter analized ΔG, the value of free energy ΔG is -11.6 kcal / mol with 5 repetisions. The free energy ΔG value from the analysis results was relatively low, this means that Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside is stable to be used as an inhibitor of Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR). Because the lower the free energy of a molecule the more stable the molecule. Based on hydrogen bond parameters, there were hydrogen bonds in Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside and PfENR receptors. This shows that Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside binding PfENR receptors to strong and stable. Based on the parameters of the analysis of Ligand and Receptor Interactions also showed that Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside compounds were stable used as Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR) inhibitors for antimalaria.

Accurate determination of the translational correlation function of two-dimensional solids.

The identification of the different phases of a two-dimensional (2D) system, which might be solid, hexatic, or liquid, requires the accurate determination of the correlation function of the translational and bond-orientational order parameters. According to the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory, in the solid phase the translational correlation function decays algebraically, as a consequence of the Mermin-Wagner long-wavelength fluctuations. However, recent results have shown an exponential-like decay. By revisiting different definitions of the translational correlation function commonly used in the literature, here we clarify that the observed exponential-like decay in the solid phase results from an inaccurate determination of the symmetry axis of the solid; the expected power-law behavior is recovered when the symmetry axis is properly identified. We show that, contrary to the common assumption, the symmetry axis of a 2D solid is not fixed by the direction of its global bond-orientational parameter, and we introduce an approach allowing one to determine the symmetry axis from a real space analysis of the sample.

A valence bond perspective of the reaction force formalism

The reaction force formalism represents a convenient approach to analyze the course of a reaction step. From this analysis, the reaction path can be separated in a number of regions that are associated to either structural changes or electronic reorganization. This empirical observation is rationalized in this work on the basis of a simple two-state valence bond correlation diagram. We demonstrate that the ratio between the integrated reaction force and the region of interest ($$w_{\text{ii}}/w_{\text{i}}$$ for the forward reaction and $$w_{\text{iii}}/w_{\text{iv}}$$ for the backward reaction) increases with the ratio between the quantum mechanical resonance energy and the energy required to reach the crossing point at the transition state, we call to this ratio the strength of the resonance. This observation means that the size of the transition region (region ii and iii), that includes the transition state, depends on the strength of the resonance, and the structural zones (region i and iv), that are regions associated with the pure valence bond state curves (no resonance). We propose a simple analytical relationship for $$w_{\text{ii}}/w_{\text{i}}$$ and $$w_{\text{iii}}/w_{\text{iv}}$$ based on three parameters: (i) the quantum mechanical resonance energy, (ii) the energy of the reaction and (iii) the overlap between the VB structures at the transition state. The previous conclusions were supported by a reaction force analysis of a $${\text{S}}_{N}2$$ reactions, $${\text{X}}^{-} + {\text{CH}}_{3}{-}{\text{Y}} \rightarrow {{\text{X}}{-}{\text{CH}}}_{3} + {\text{Y}}^{-} ({\text{X}} = {\text{F}}, {\text{Cl}}, {\text{Br}})$$. The valence bond parameters for these reactions are estimated from empirical considerations. A very good agreement is found between the computed reaction force ratios and the predicted one.

Experimental and analytical bond behaviour of masonry strengthened with steel reinforced grout (SRG)

Steel Reinforced Grout (SRG) is gaining popularity as a retrofitting system for structural elements due to advantages such as its effectiveness and ease of installation. The good performance of SRG system has turned out to be substantially dependent on the behaviour of the bond between the composite layer and the substrate. This paper presents an experimental study of the bond behaviour of Peruvian masonry strengthened with SRG, along with a characterization of the materials by means of direct tensile tests on the fiber and compression tests on the mortar. The criteria of the sample’s geometry, construction and test procedure are discussed for each trial since up to now there has been a gap in the standards that control them. In addition, an analytical model is employed in order to obtain design bond parameters to define a Cohesive Material Law (CML). The strain profile, slip profile, force profile and shear stress profile along the length of the bond are presented for each bond test. Finally, an optimal bond length is proposed for SRG material and a fracture energy value at the matrix-fiber interface.

Modeling the Mechanics of Polymer Chains with Deformable and Active Bonds.

The force-extension relationship of single polymer chains is an essential component underlying the development of macroscopic constitutive models for elastomers. In this work, we present a model for the force-extension relationship beyond the consideration of classical entropic elasticity, by accounting for bond deformation on the chain's backbone. Parameters in this model are mostly molecular parameters for bond stretching, bending, and breaking already available in the literature, thereby limiting the parameters that need to be extracted from fitting experimental data to a minimum. In addition, an extension of the model is made to include the effects of mechanophores: molecules that react under the application of a mechanical force. This has endowed the model with the capability of predicting the mechanophore reaction as well as chain scission. The model is applied and compared to experimental data, in a range of scenarios: reproducing the measured force-extension relationship for PDMS chains, calculating the rate dependent fracture energy of PDMS films, and predicting the force-extension relationship caused by the unfolding of mechanophore domains. For the last example, it was demonstrated that this type of chain has the potential to be utilized to design elastomers with substantially enhanced strength and toughness.