Intrachain Interactions Research Articles

Understanding the role of chain stiffness in the mechanical response of cross-linked polymer: Flexible vs. semi-flexible chains

Cross-linked polymers are widely used in structural, engineering, and biomedical applications due to their lightweight and superior properties. Although chain bending stiffness has been recognized to play an essential role in their thermodynamical and mechanical properties, how it influences these properties of cross-linked polymers with flexible or semi-flexible chains remains under debate. Here, we systematically explore its influences utilizing coarse-grained (CG) molecular dynamics (MD) simulations based on a bead-spring CG model. It is found that with chain bending stiffness increasing, both density and elastic moduli (i.e., shear modulus and tensile modulus) of cross-linked polymers first decrease slightly and then decrease significantly followed by a gradual increase, along with the polymer transition from a dense cross-linked thermoset to a highly porous fibrous network. The moduli of cross-linked polymers with flexible and semi-flexible chains exhibit distinct scaling laws with the density. For cross-linked polymers with flexible chains, their moduli increase significantly with increasing strain rate, which correlates to the change in potential energy of interchain interaction during deformation. However, the moduli display slight dependence on strain rate for porous cross-linked polymers with sufficiently stiff chains, where the intrachain interactions (i.e., bond stretching and angle bending energies) become dominant and independent of strain rate. Moreover, the elastic moduli exhibit scaling laws with Debye-Waller factor for both dense cross-linked thermosets with flexible chains and highly porous networks with stiff backbones. Our work facilitates a better understanding for mechanical properties and deformation mechanism of cross-linked polymers with variable chain bending stiffness at molecular level, shedding light on tailoring mechanical properties of cross-linked polymers via chain engineering.

New Hypothesis on Enhancing β-Sheet Formation during the Tau Fragment Dimer Transition from a Flexible Monomer: Insights into Primary Nucleation Processes by Histidine Behaviors.

Slight perturbations in pH can have significant effects on the primary nucleation processes of the tau protein. The behaviors of histidine due to its pivotal role in modulating H-bonding network interactions and electrostatic interactions have garnered considerable attention, as it can influence the structural characteristics and aggregation properties. However, the nucleation mechanisms and related intermediates are still unclear. In the current study, we performed nine independent replica exchange molecular dynamics simulations to investigate dimer formation involving R3(εδ) in conjunction with the R1, R2, and R4 monomers. Our findings substantiate that, in comparison to R1-R3(εδ) and R4-R3(εδ) systems, the R2-R3(εδ) systems consistently manifest the highest averaged β-sheet content, with the fundamental feature of R3(εδ) promoting R2 rearrangement. Our comprehensive analysis reveals that high-β-sheet-rich systems exhibit a conserved three/five β-strand structure. In these β-strand-rich systems, one chain [R1/R2/R4 or R3(εδ)] with robust intrachain H-bonding interactions coordinates with another chain through interchain H-bonding interactions, contributing to the overall stability. Furthermore, we discuss distinct histidine behaviors, including backbone/side chain interactions and donor/acceptor roles. This study provides a comprehensive understanding of the aggregation propensities of soluble tau oligomers and sheds light on the primary nucleation mechanism. It contributes to a new perspective for understanding protein folding and misfolding.

A New Azide-Bridged Polymeric Manganese (III) Schiff Base Complex with an Allylamine-Derived Ligand: Structural Characterization and Activity Spectra

This paper reports the synthesis and structural characterization of a novel azide-bridged polymeric manganese (III) Schiff base complex, using 2-((allylimino)methyl)-6-ethoxyphenol as a ligand. The crystal structure of the synthesized compound, elucidated by single-crystal X-ray diffraction analysis, indicates that it crystallizes in the monoclinic space group P21/c. The complex is found to display an octahedral geometry in which the central manganese Mn(III) coordinates with two bidentate donor Schiff base ligands via oxygen and nitrogen atoms. In addition, the metallic centers are linked together to form a one-dimensional chain bridged by end-to-end azide ligands. To offer a more thorough characterization of the synthesized compound, the study incorporates experimental data from FT-IR, UV-Vis, and cyclic voltammetry, alongside computational results from Hirshfeld surface analysis and DFT calculations conducted for both the ligand and complex. The computational analyses provided valuable insights into the intrachain and interchain interactions within the crystal structure, clarified the conformational characteristics of the isolated ligand molecule, and aided in the interpretation of the experimental IR spectra. Furthermore, an assessment of the compound’s drug-like properties was conducted using activity spectra for substances (PASS) predictions, revealing potential pharmacological activities.

Transition metal centers with anharmonic elastic interactions in one-dimensional spin-crossover solids

An exact examination of a one-dimensional (1D) anharmonic elastic model describing the thermodynamic properties of spin-crossover (SCO) solids is presented. This elastic model incorporates both intra-chain and mean field inter-chain interactions, providing a more understanding of 1D SCO materials. Numerical findings for a linear chain of spins unveil intriguing features, such as a two-step-like transition. Extending the model to interacting chains leads to an additional term in the effective ligand field of the system’s Hamiltonian, thereby enhancing its predictive power by accounting for more elastic constants of interactions. This augmentation reinforces the model’s validity in capturing the spin-crossover phenomenon. Numerical results in this extended framework elucidate clearer two-step-like spin crossover transitions, with the HS_LS fraction of spins approaching maximum values at equilibrium temperature Teq.

Modulation of α-synuclein aggregation amid diverse environmental perturbation

Intrinsically disordered protein α-synuclein (αS) is implicated in Parkinson’s disease due to its aberrant aggregation propensity. In a bid to identify the traits of its aggregation, here we computationally simulate the multi-chain association process of αS in aqueous as well as under diverse environmental perturbations. In particular, the aggregation of αS in aqueous and varied environmental condition led to marked concentration differences within protein aggregates, resembling liquid-liquid phase separation (LLPS). Both saline and crowded settings enhanced the LLPS propensity. However, the surface tension of αS droplet responds differently to crowders (entropy-driven) and salt (enthalpy-driven). Conformational analysis reveals that the IDP chains would adopt extended conformations within aggregates and would maintain mutually perpendicular orientations to minimize inter-chain electrostatic repulsions. The droplet stability is found to stem from a diminished intra-chain interactions in the C-terminal regions of αS, fostering inter-chain residue-residue interactions. Intriguingly, a graph theory analysis identifies small-world-like networks within droplets across environmental conditions, suggesting the prevalence of a consensus interaction patterns among the chains. Together these findings suggest a delicate balance between molecular grammar and environment-dependent nuanced aggregation behavior of αS.

Modulation of α-synuclein aggregation amid diverse environmental perturbation.

Intrinsically disordered protein α-synuclein (αS) is implicated in Parkinson's disease due to its aberrant aggregation propensity. In a bid to identify the traits of its aggregation, here we computationally simulate the multi-chain association process of αS in aqueous as well as under diverse environmental perturbations. In particular, the aggregation of αS in aqueous and varied environmental condition led to marked concentration differences within protein aggregates, resembling liquid-liquid phase separation (LLPS). Both saline and crowded settings enhanced the LLPS propensity. However, the surface tension of αS droplet responds differently to crowders (entropy-driven) and salt (enthalpy-driven). Conformational analysis reveals that the IDP chains would adopt extended conformations within aggregates and would maintain mutually perpendicular orientations to minimize inter-chain electrostatic repulsions. The droplet stability is found to stem from a diminished intra-chain interactions in the C-terminal regions of αS, fostering inter-chain residue-residue interactions. Intriguingly, a graph theory analysis identifies small-world-like networks within droplets across environmental conditions, suggesting the prevalence of a consensus interaction patterns among the chains. Together these findings suggest a delicate balance between molecular grammar and environment-dependent nuanced aggregation behavior of αS.

A High-Performance Organic Photovoltaic System with Versatile Solution Processability.

Recently developed organic photovoltaic (OPV) materials have simultaneously closed the gaps in efficiency, stability, and cost for single-junction devices. Nonetheless, the developed OPV materials still pose big challenges in meeting the requirements for practical applications, especially regarding the prevalent issues of solution processability. Herein, a highly efficient polymer donor, named DP3, incorporating an electron-rich benzo[1,2-b:4,5-b']dithiophene unit as well as two similar and simple acceptor units is presented. Its primary objective is to enhance the interchain and/or intrachain interactions and ultimately fine-tune bulk-heterojunction microstructure. The DP3:L8-BO system demonstrates the highest power conversion efficiency (PCE) of 19.12%. This system also exhibits high-performance devices with over 18% efficiencies for five batches with various molecular weights (23.6-80.8KDa), six different blend thicknesses (95-308nm), differenced coating speeds (3.0-29.1mmin-1), with promising PCEs of 18.65% and 15.53% for toluene-processed small-area (0.029cm2) cells and large-area (15.40cm2) modules, thereby demonstrating versatile solution processability of the designed DP3:L8-BO system that is a strong candidate for commercial applications.

Cu(II) Specifically Disassembles Insulin Amyloid Nanostructures via Direct Interaction with Cross-β Fibrils.

In this work, we demonstrate direct evidence of the antiamyloid potential of Cu(II) ions against amyloid formation of insulin. The Cu(II) ions were found to efficiently disassemble the preformed amyloid nanostructures into soluble species and suppress monomer fibrillation under aggregation-prone conditions. The direct interaction of Cu(II) ions with the cross-β structure of amyloid fibrils causes substantial disruption of both the interchain and intrachain interactions, predominantly the H-bonds and hydrophobic contacts. Further, the Cu(II) ions show a strong affinity for the aggregation-prone conformers of the protein and inhibit their spontaneous self-assembly. These results reveal the possible molecular mechanism for the antiamyloidogenic potential of Cu(II) which could be important for the development of metal-ion specific therapeutic strategies against amyloid linked complications.

Synthesis, Structures, and Magnetic Investigations of Nickel Phosphates: Ni2(PO4)(OH), Ni7(PO4)3(HPO4)(OH)3, and NaNiPO4 Including Potential Haldane Behavior.

Three novel nickel-phosphate structures are reported, Ni2(PO4)(OH) (I), Ni7(PO4)3(HPO4)(OH)3 (II), and NaNiPO4 (III). Each new system was prepared via a high-temperature hydrothermal synthesis at 600-650 °C. All three compounds are built of quasi-one-dimensional (quasi-1-D) Ni2+ containing chains with varying phosphate bridging modes and were characterized by single crystal X-ray diffraction and magnetic susceptibility. All three compounds display very different magnetic behavior. Anisotropic magnetic data is reported for Ni2(PO4)(OH) (I) exhibiting slow antiferromagnetic ordering in the high-temperature regime with substructures that begin to form below 32 K at different field strengths. These characteristics affirm I as being one of the few Haldane-like material candidates. The Ni7(PO4)3(HPO4)(OH)3 (II) material is a member of the unusual ellenbergerite structural family and displays complex inter- and intrachain magnetic interactions while NaNiPO4 (III) shows antiferromagnetic ordering near 18 K. This magnetic behavior is correlated with their structures.

Amphiphilic Single-Chain Polymer Nanoparticles as Imaging and Far-Red Photokilling Agents for Photodynamic Therapy in Zebrafish Embryo Xenografts.

This work introduces rationally designed, improved amphiphilic single-chain polymer nanoparticles (SCNPs) for imaging and photodynamic therapy (PDT) in zebrafish embryo xenografts. SCNPs are ultrasmall polymeric nanoparticles with sizes similar to proteins, making them ideal for biomedical applications. Amphiphilic SCNPs result from the self-assembly in water of isolated synthetic polymeric chains through intrachain hydrophobic interactions, mimicking natural biomacromolecules and, specially, proteins (in size and when loaded with drugs, metal ions or fluorophores also in function). These ultrasmall, soft nanoparticles have various applications, including catalysis, sensing, and nanomedicine. Initial in vitro experiments with nonfunctionalized, amphiphilic SCNPs loaded with a photosensitizing Zn phthalocyanine with four nonperipheral isobutylthio substituents, ZnPc, showed promise for PDT. Herein, the preparation of improved, amphiphilic SCNPs containing ZnPc as highly efficient photosensitizer encapsulated within the nanoparticle and surrounded by anthracene units is disclosed. The amount of anthracene groups and ZnPc molecules within each single-chain nanoparticle controls the imaging and PDT properties of these nanocarriers. Critically, this work opens the way to improved PDT applications based on amphiphilic SCNPs as a first step toward ideal, long-term artificial photo-oxidases (APO).

Fluorophilic Sigma(σ)-Lock Self-Healable Copolymers.

Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C-F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in -C-F of PFS and CH3CH2- of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized -C-F σ orbitals create lateral dipolar forces enhancing the affinity towards -C-H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.

Dynamic interactions among new energy metals and price adjustment strategies: A cross-industry chain perspective

Lithium, Cobalt, Nickel are the most important new energy metals for energy transition. Their rapid increasing demand drives significant prices fluctuations, often causing simultaneous extensive price spikes in several products among their industry chains, reflecting their interaction nature. This paper first reconstructs products price interaction network among the Lithium–Cobalt–Nickel cross-industry chains to analyze their dynamic interactions. By applying network structural control theory, we then simulate three price reduction scenarios under high price volatility. Product price adjustment difficulties are quantified and distinct adjustment patterns are identified. Our results demonstrate substantial intra-chain and cross-chain dynamic interactions among products, particularly within the nickel chain. Products like the midstream product electrolytic nickel, downstream products Nickel Plate and Nickel exhibit intense interactions with others. Adjusting the prices of 17 key products proves effective in stabilizing the entire system. Electrolytic cobalt and lithium cobaltate always require significant adjustment efforts for most products during high-levels, expect for the nickel ore and some products in lithium chain where they are not critical. Lithium cobaltate always follows a U-shape adjustment pattern, while electrolytic cobalt follows a ∩-shape pattern. When the entire nickel industry chain experiences sharp price increases, the largest adjustment efforts are required to turn down prices.

Unlocking enhanced thermal conductivity in polymer blends through active learning

Polymers play an integral role in various applications, from everyday use to advanced technologies. In the era of machine learning (ML), polymer informatics has become a vital field for efficiently designing and developing polymeric materials. However, the focus of polymer informatics has predominantly centered on single-component polymers, leaving the vast chemical space of polymer blends relatively unexplored. This study employs a high-throughput molecular dynamics (MD) simulation combined with active learning (AL) to uncover polymer blends with enhanced thermal conductivity (TC) compared to the constituent single-component polymers. Initially, the TC of about 600 amorphous single-component polymers and 200 amorphous polymer blends with varying blending ratios are determined through MD simulations. The optimal representation method for polymer blends is identified, which involves a weighted sum approach that extends existing polymer representation from single-component polymers to polymer blends. An AL framework, combining MD simulation and ML, is employed to explore the TC of approximately 550,000 unlabeled polymer blends. The AL framework proves highly effective in accelerating the discovery of high-performance polymer blends for thermal transport. Additionally, we delve into the relationship between TC, radius of gyration (Rg), and hydrogen bonding, highlighting the roles of inter- and intra-chain interactions in thermal transport in amorphous polymer blends. A significant positive association between TC and Rg improvement and an indirect contribution from H-bond interaction to TC enhancement are revealed through a log-linear model and an odds ratio calculation, emphasizing the impact of increasing Rg and H-bond interactions on enhancing polymer blend TC.

Controlling Anti-Penetration Performance by Post-Grafting of Fluorinated Alkyl Chains onto Polystyrene-block-poly(vinyl methyl siloxane).

Polydimethylsiloxane (PDMS) has been widely used as a surface coating material, which has been reported to possess dynamic omniphobicity to a wide range of both polar and nonpolar solvents due to its high segmental flexibility and mobility. However, such high flexibility and mobility also enable penetration of small molecules into PDMS coatings, which alter the chemical and physical properties of the coating layers. To improve the anti-penetration properties of PDMS, a series of fluorinated alkyl segments are grafted to a diblock copolymer of polystyrene-block-poly(vinyl methyl siloxane) (PS-b-PVMS) using thiol-ene click reactions. This article reports the chemical characterization of these model fluorosilicone block copolymers and uses fluorescence measurements to investigate the dye penetration characteristics of polymer thin films. The introduction of longer fluorinated alkyl chains can gradually increase the anti-penetration properties as the time to reach the maximum fluorescence intensity (tpeak) gradually increases from 11 s of PS-b-PVMS to more than 1000 s of PS-b-P(n-C6F13-VMS). The improvement of anti-penetration properties is attributed to stronger inter-/intrachain interactions, phase segregation of ordered fluorinated side chains, and enhanced hydrophobicity caused by the grafting of fluorinated alkyl chains.

Universal properties of branched copolymers in dilute solutions

We analyze the universal conformational properties of complex copolymer macromolecules, based on two topologies: the rosette structure containing fc linear branches and fr closed loops grafted to the central core, and the symmetric pom-pom structure, consisting of a backbone linear chain terminated by two branching points with functionalities f. We assume that the constituent strands (branches) of these structures can be of two different chemical species a and b. Depending on the solvent conditions, the inter- or intrachain interactions of some links may vanish, which corresponds to Θ-state of the corresponding polymer species. Applying both the analytical approach within the frames of direct polymer renormalization and numerical simulations based on the lattice model of polymer, we evaluated the set of parameters characterizing the size properties of constituent parts of two complex topologies and estimated quantitatively the impact of interactions between constituent parts on these size characteristics.

Electrified Interactions of Polyzwitterions with Charged Surfaces: Role of Dipole Orientation and Surface Potentials.

The zwitterionic groups possess strong dipole moments, leading to inter- or intrachain interactions among zwitterionic polymers. This study aims to demonstrate the interaction of polyzwitterions poly(2-methacryloyloxyethyl phosphorylcholine) (PMPC), and poly(carboxybetaine methacrylate) (PCBMA) with electrified surfaces, despite their electrically neutral nature. We studied the adsorption of polyzwitterions and their monomers on electrified surfaces by using an electrochemical quartz crystal microbalance with dissipation (EQCM-D). The interaction between zwitterionic molecules and charged surfaces is explored by adjusting the surface potentials. Interestingly, the adsorption of polyzwitterions can be influenced by external potential, primarily due to the formation of polyzwitterions restricting the mobility of zwitterionic groups, affecting the adsorption behavior of polyzwitterions based on the surface potential. The impact is determined by the arrangement of positive and negative ions within the zwitterionic groups, which are the dipole orientation. Additionally, surface potentials determine the adsorption rate, amount, and chain conformation of the adsorbed thin polyzwitterion layers. The effect of ionic strength was investigated by introducing electrolytes into the aqueous solutions to assess the range of influenced surface potentials.

Construction of Ideal One-Dimensional Spin Chains by Topochemical Dehydration/Rehydration Route.

One-dimensional (1D) Heisenberg antiferromagnets are of great interest due to their intriguing quantum phenomena. However, the experimental realization of such systems with large spin S remains challenging because even weak interchain interactions induce long-range ordering. In this study, we present an ideal 1D S = 5/2 spin chain antiferromagnet achieved through a multistep topochemical route involving dehydration and rehydration. By desorbing three water molecules from (2,2'-bpy)FeF3(H2O)·2H2O (2,2'-bpy = 2,2'-bipyridyl) at 150 °C and then intercalating two water molecules at room temperature (giving (2,2'-bpy)FeF3·2H2O 1), the initially isolated FeF3ON2 octahedra combine to form corner-sharing FeF4N2 octahedral chains, which are effectively separated by organic and added water molecules. Mössbauer spectroscopy reveals significant dynamical fluctuations down to 2.7 K, despite the presence of strong intrachain interactions. Moreover, results from electron spin resonance (ESR) and heat capacity measurements indicate the absence of long-range order down to 0.5 K. This controlled topochemical dehydration/rehydration approach is further extended to (2,2'-bpy)CrF3·2H2O with S = 3/2 1D chains, thus opening the possibility of obtaining other low-dimensional spin lattices.

Edge Substitution Effects of Histidine Tautomerization Behaviors on the Structural Properties and Aggregation Properties of Aβ(1-42) Mature Fibril.

Histidine behaviors play critical roles in folding and misfolding processes due to the changes in net charge and the various N/N-H orientations on imidazole rings. However, the effect of histidine tautomerization (HIE (Nε-H, ε) and HID (Nδ-H, δ) states) behaviors on the edge chain of Aβ mature fibrils remains inadequately understood, which is critical for finding a strategy to disturb fibril elongation and growth. In the current study, eight independent molecular dynamics simulations were conducted to investigate such impacts on the structural and aggregation properties. Our results from three different binding models revealed that the binding contributions of edge substitution effects are primarily located between chains 1 and 2. Histidine states significantly influence the secondary structure of each domain. Further analysis confirmed that the C1_H6//C1_E11 intrachain interaction is essential in maintaining the internal stability of chain 1, while the C1_H13//C2_H13 and C1_H14//C2_H13 interchain interactions are critical in maintaining the interchain stability of the fibril structure. Our subsequent analysis revealed that the current edge substitution leads to the loss of the C1_H13//C1_E11 intrachain and C1_H13//C2_H14 interchain interactions. The N-terminal regularity was significantly directly influenced by histidine states, particularly by the residue of C1_H13. Our study provides valuable insights into the effect of histidine behaviors on the edge chain of Aβ mature fibril, advancing our understanding of the histidine behavior hypothesis in misfolding diseases.

Hyaluronic Acid Unveiled: Exploring the Nanomechanics and Water Retention Properties at the Single-Molecule Level.

Hyaluronic acid (HA), a vital glycosaminoglycan in living organisms, possesses remarkable mechanical and viscoelastic properties that have garnered significant attention in therapeutic, biomedical, and cosmetic applications. However, a comprehensive picture of the physicochemical and biocharacterization of HA at the single-molecule level remains elusive. In this work, atomic force microscopy (AFM)-based single-molecule force spectroscopy (SMFS) and molecular dynamics (MD) simulation were used to investigate the nanomechanics and water retention properties of HA at the single-molecule level. The present study aims to unravel the intricate details of the influence of molecular structure on HA behavior and shed light on its unique attributes. According to the force measurements, the energy used to stretch a HA chain in water is 8.45 kJ/mol, significantly surpassing that of Curdlan (3.45 kJ/mol) and chitin (2.23 kJ/mol), both of which possess molecular structures partially similar to that of HA. Intriguingly, the strength of the intrachain interaction of HA (5.54 kJ/mol) was considerably weaker compared to Curdlan (11.06 kJ/mol) and chitin (or cellulose, 10.76 kJ/mol). This result indicates that HA exhibits a preference for interacting with water rather than with itself, thereby showing enhanced water affinity. Moreover, the force measurements demonstrated that changing the glycosidic bond from β-(1-3) (Curdlan) or β-(1-4) (chitin or cellulose) to β-(1-3) + β-(1-4) (HA) resulted in polysaccharides displaying improved water affinity and more extended conformation. These conclusions were further verified by molecular dynamics (MD) simulations. Overall, our work sheds new light on the nanomechanics and water retention properties of HA at the single-molecule level, offering valuable insights for future research in this field.

Inducing Ferrimagnetic Exchange in 1D-FeSe2 Chains Using Heteroleptic Amine Complexes: [Fe(en)(tren)][FeSe2]2.

[Fe(en)(tren)][FeSe2]2 (en = ethylenediamine, C2H8N2, tren = tris(2-aminoethyl)amine, C6H18N4) has been synthesized by a mixed-ligand solvothermal method. Its crystal structure contains heteroleptic [Fe(en)(tren)]2+ complexes with distorted octahedral coordination, incorporated between 1D-FeSe2 chains composed of edge-sharing FeSe4 tetrahedra. The twisted octahedral coordination environment of the Fe-amine complex leads to partial dimerization of Fe-Fe distances in the FeSe2 chains so that the FeSe4 polyhedra deviate strongly from the regular tetrahedral geometry. 57Fe Mössbauer spectroscopy reveals oxidation states of +3 for the Fechain atoms and +2 for the Fecomplex atoms. The close proximity of Fe atoms in the chains promotes ferromagnetic nearest neighbor interactions, as indicated by a positive Weiss constant, θ = +53.8(6) K, derived from the Curie-Weiss fitting. Magnetometry and heat capacity reveal two consecutive magnetic transitions below 10 K. DFT calculations suggest that the ordering observed at 4 K is due to antiferromagnetic intrachain interactions in the 1D-FeSe2 chains. The combination of two different ligands creates an asymmetric coordination environment that induces changes in the structure of the Fe-Se fragments. This synthetic strategy opens new ways to explore the effects of ligand field strength on the structure of both Fe-amine complexes and surrounding Fe-Se chains.