Effect Of Intermolecular Interactions Research Articles

Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and Aggregate Size

Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and Aggregate Size

Effect of weak intermolecular interactions on the ionization of benzene derivatives dimers.

The interactions between π-systems in dimers of aromatic molecules lead to particularly stable conformations within the relative orientations of the monomers. Extensive research has been conducted on the properties of these complexes in the neutral state. However, in recent decades, there has been a significant surge in applications harnessing these structures for electrical purposes. Therefore, this study places particular emphasis on a deeper understanding of the redox properties of these compounds and how to modify them. To achieve this, we have focused on modeling the effect of a wide range of functional groups on the redox properties of benzene derivatives, observing a correlation between these properties and the change in the molecular dipole moment. Then, we investigated the effect of π-stacking interactions on these properties in dimers formed by either identical or different monomers. In both cases, there is an enhancement of the reducing character of the systems due to these interactions. Upon oxidation, the charge is distributed proportionally to the redox potential of each monomer. Therefore, if there is heterogeneity in these potentials, the properties of the complete cationic system will be influenced by the monomer with a greater tendency to undergo oxidation. The considered models serve as an excellent example for studying the behavior of nucleobases in DNA or aromatic amino acids, among others.

Unconventional Luminescence Polymer with Color-Tunability based on Solvent-Induced Electrostatic Potential Distribution of Fluorophore.

Tuning full-color emission of polymers holds significant promise. However, preparing unconventional luminescence polymers with color-tunability in dilute solution and understanding the relationship between non-covalent interactions and luminescent behavior remains a great challenge. We report two emitters (P1 and P2) incorporating tetracoordinate boron. The P1 with non-conjugated D-π-A structure, exhibited red delayed fluorescence at 645 nm with quantum yield of 9.15 % in aggregates. Notably, the emission wavelength of P1 can be tuned from 418 to 588 nm at different solvent. Similarly, the emission wavelength of P2 can also be adjusted by manipulating the interactions between the solvent and fluorophore. Experimental characterization and theoretical calculations indicate that the B←N bond and electronic interactions between solvent and fluorophore significantly regulate the equilibrium the electrostatic potential (ESP) and the intramolecular O⋅⋅⋅O interactions of P1, thereby modulating its emission wavelength. Additionally, these polymers showed excellent potential in fluoride ions detection. This work provides new insights into the complex effects of intermolecular interactions on luminescent properties.

Effects of Cosolvent on the Intermolecular Interactions between an Analyte and a Gold Nanostar Surface Studied Using SERS.

For surface-enhanced Raman scattering (SERS), reproducible solution-phase results are typically obtained using nanoparticles functionalized with surface-stabilizing molecules that can prevent the adsorption of analyte molecules with surface affinities lower than those of the stabilizing agent. Herein, we investigate the effects of intermolecular interactions between a nonthiolated analyte and cosolvent to facilitate and modulate analyte adsorption to gold nanostars. SERS, extinction spectroscopy, transmission electron microscopy (TEM), and density functional theory (DFT) calculations are employed in this regard. Tetrahydrofuran (THF) is utilized as a cosolvent in water to facilitate the detection of acetylsalicylic acid (aspirin) on anisotropic gold nanoparticles. Intermolecular interactions between the analyte, solvent, and surface are modulated by changing the solution composition to understand how THF facilitates the SERS detection of aspirin in THF-water cosolvents. SERS signals for 5 mM aspirin arise only in the presence of THF at and above 60 mM, while no signal with or without THF below 60 mM is observed. SERS detection of aspirin is hypothesized to depend on THF forming a hydrogen-bonded complex with aspirin that reduces aspirin hydrophobicity, thus stabilizing the acid form of the molecule and allowing it to weakly interact with the gold nanoparticles. The aspirin-THF complex adsorbs to the gold surface through π-orbital overlap between the aromatic ring and gold, where additional THF weakens orbital overlap. Understanding the mechanism by which organic cosolvents facilitate the SERS detection of nonthiolated analytes such as aspirin, in aqueous media, allows other cosolvents, nonthiolated analytes, and other surfaces to obtain a SERS signal in a variety of systems.

Molecular mechanics studies of factors affecting overall rate in cascade reactions: Multi-enzyme colocalization and environment.

Millions of years of evolution have optimized many biosynthetic pathways by use of multi-step catalysis. In addition, multi-step metabolic pathways are commonly found in and on membrane-bound organelles in eukaryotic biochemistry. The fundamental mechanisms that facilitate these reaction processes provide strategies to bioengineer metabolic pathways in synthetic chemistry. Using Brownian dynamics simulations, here we modeled intermediate substrate transportation of colocalized yeast-ester biosynthesis enzymes on the membrane. The substrate acetate ion traveled from the pocket of aldehyde dehydrogenase to its target enzyme acetyl-CoA synthetase, then the substrate acetyl CoA diffused from Acs1 to the active site of the next enzyme, alcohol-O-acetyltransferase. Arranging two enzymes with the smallest inter-enzyme distance of 60 Å had the fastest average substrate association time as compared with anchoring enzymes with larger inter-enzyme distances. When the off-target side reactions were turned on, most substrates were lost, which suggests that native localization is necessary for efficient final product synthesis. We also evaluated the effects of intermolecular interactions, local substrate concentrations, and membrane environment to bring mechanistic insights into the colocalization pathways. The computation work demonstrates that creating spatially organized multi-enzymes on membranes can be an effective strategy to increase final product synthesis in bioengineering systems.

Extended Conformational Selection in the Antigen-Antibody Interaction of the PfAMA1 Protein.

Plasmodium falciparum apical membrane antigen 1 (PfAMA1) is a surface protein found in two stages of the malaria life cycle. This is a protein involved in a reorientation movement of the parasite so that cell invasion occurs in the so-called "moving junction", relevant when the membranes of the parasite and the host are in contact. The structure of a conformational epitope of domain III of PfAMA1 in complex with the monoclonal antibody Fab F8.12.19 is experimentally known. Here, we used molecular dynamics with enhanced sampling by Hamiltonian replica exchange molecular dynamics (HREMD) to understand the effect of intermolecular interactions, conformational variability, and intrinsically disordered regions on the mechanism of antigen-antibody interaction. Clustering methods and the analysis of conformational variability were used in order to understand the influence of the presence of the partner protein in the complex. The free-state epitope accesses a broader conformational pool, including disordered conformations not seen in the bound state. The simulations suggest an extended conformational selection mechanism in which the antibody stabilizes a conformational set of the epitope existing in the free state. The stabilization of the active conformation occurs mainly through hydrogen bonds: Tyr(H33)-Asp493, His(L94)-Val510, Ser(L93)-Glu511, Tyr(H56)-Asp485, and Tyr(H35)-Asp493. The antibody has a structure with few flexible regions, and only the complementarity determining region (CDR) H3 shows greater plasticity in the presence of the epitope.

MolPackL: Quantification and Interpretation of Intermolecular Interactions Driven by Molecular Packing.

In organic optoelectronic devices, the properties of the aggregated organic materials depend not only on individual molecules or monomers but also significantly on their packing modes. Different from their inorganic counterparts linked by explicit covalent bonds, organic solids exhibit intricate and numerous intermolecular interactions (IMIs). Due to the intrinsic complexity and disorder of IMIs, identifying and understanding them is a formidable challenge in experimental, theoretical, and data-driven approaches. In this work, we constructed an innovative algorithm framework, Molecular Packing Learning (MolPackL), which can accurately quantify elusive IMIs using contact density histograms (CDHs) and efficiently extract intermolecular features for further property prediction of organic solids. It performs satisfactorily in training predictive models of IMI-related properties in molecular crystals. Particularly, the band gap predictive model based on MolPackL achieved the best-reported performance, with an MAE of 0.20 eV and an impressive R2 of 0.92. Class activation mapping (CAM) visually demonstrates MolPackL's accurate identification of effective interaction sites as the molecular packing changes. What is more, the elemental importance analysis verified that the superior score benefits from MolPackL's ability to comprehensively consider multiple influencing factors of IMIs. In summary, MolPackL provides a new framework for quantitative assessment and understanding of the effect of IMIs. The development of MolPackL marks a significant advancement in establishing predictive models of molecular aggregates, deepening the comprehension of IMIs on the material properties. Given the superior performance, we believe that MolPackL will also become a powerful tool in the design of high-performance organic optoelectronic materials.

First Principles Simulations of Optical Rotation of Chiral Molecular Crystals.

In this work, we present simulations of the optical rotation (OR) for five molecular crystals at density functional theory level with periodic boundary conditions (DFT-PBC). Calculations are compared with experimental measurements and show semi-quantitative agreement with experimental data for three of the crystals: tartatic acid, benzil, and pentaerythritol. For the other two crystals, aspartic acid and glutamic acid, the calculated data are in qualitative agreement with, but two orders of magnitude smaller than, the experimental data. We provide some arguments that support the theoretical predictions and suggest that the experiments should be revisited. We also find that the position of H centers provided in experimental X-ray data is not sufficiently reliable for simulating OR, and better results are obtained when H atoms are allowed to relax while keeping heavier elements fixed at the experimental positions. Comparison with molecular cluster calculations with a better functional and a larger basis set indicate that the role of intermolecular interactions (reproduced with the PBC technique) is as or more important than the choice of model chemistry. Despite the current limitations in the level of theory that can be employed, these simulations provide a promising avenue to investigate the effect of intermolecular interactions on this sensitive electronic property of molecules and materials.

Structural and Physiochemical Properties of Polyvinyl Alcohol-Succinoglycan Biodegradable Films.

Polyvinyl alcohol (PVA)-bacterial succinoglycan (SG) biodegradable films were developed through a solvent-casting method. Effects of the PVA/SG ratio on the thickness, transmittance, water holding capacity, and structural and mechanical properties were investigated by various analytical methods. All the prepared films were transparent and uniform, and XRD and FTIR analyses confirmed that PVA was successfully incorporated into SG. The films also showed excellent UV-blocking ability: up to close to 80% with increasing SG concentration. The formation of effective intermolecular interactions between these polymers was evidenced by their high tensile strength and moisture transport capacity. By measuring the biodegradation rate, it was confirmed that films with high SG content showed the fastest biodegradation rate over 5 days. These results confirm that PVA/SG films are eco-friendly, with both excellent biodegradability and effective UV-blocking ability, suggesting the possibility of industrial applications as a packaging material in various fields in the future.

Effect of intermolecular interactions and pharmacokinetic profile of antidiabetic agent (E)-N,N‑diethyl-2-(5(3‑hydroxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl) acetamide

Diabetes is a prevalent disease in South India, posing a severe threat to public health. To tackle this issue, researchers are focusing on developing multi-targeted ligands, and one promising candidate is (E)-N,N‑diethyl-2-(5(3‑hydroxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)acetamide (DMDA). Geometry optimization of DMDA was carried out using density functional theory with 6–311+G(d, p) basis set to develop a theoretical model close to the previously synthesized and reported DMDA. Natural Bond Orbital analysis was conducted to scrutinize the phenomena of charge delocalization and electronic exchange interactions governing both intermolecular and intramolecular associations. Moreover, the vibrational characteristics of the molecule were elucidated through FT-IR and FT-Raman spectra. Lowest Unoccupied Molecular Orbital and Highest Occupied Molecular Orbital have also been explored to enhance understanding of the molecule's electronic structure and reactivity. Hirshfeld surface analysis was utilized to investigate the interactions between molecules within the crystalline lattice. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis elucidates the potential pharmacokinetic profile of DMDA. Molecular docking was performed to predict the binding site responsible for various interactions with the targeted protein. By combining these techniques, a comprehensive molecular description of DMDA has been generated.There are three prominent intramolecular interactions within the ambit of van der Waals radii, leading to stability of the molecule. The presence of a broad and shallow band with a significant red shift provides evidence for the strong intermolecular OH hydrogen bonding. DMDA complies with Lipinski's Rule of Five, highlighting its favorable characteristics for pharmaceutical efficacy. The negative binding energies determined by docking studies ascertain the potential sites of ligand-protein interaction leading to inhibition of α-amylase and α-glucosidase enzyme.

Strengthening Near‐Infrared Photon Harvesting in Semi‐Transparent All‐Polymer Solar Cells through the Synergy of Fluorination on the Selenide Monomer Backbone

AbstractAll‐polymer solar cells (all‐PSCs) offer promising potential for large‐scale manufacturing due to their remarkable mechanical and thermal stability. However, the limited capacity of polymer acceptors for near‐infrared (NIR) photon harvesting has impeded their progress in semi‐transparent (ST) all‐PSCs. Here, the study develops a pair of new NIR polymer acceptors, named PYSeF‐T and PYSe2F‐T, with mono‐/di‐fluorinated end groups capped to the selenide monomer backbone, respectively. Owing to the stronger intermolecular interaction and intramolecular charge transfer effect of the di‐fluorinated end groups with the selenide backbone, PYSe2F‐T exhibits a stronger crystallinity and a more bathochromic absorption to 1000 nm. When blended with the donor, PM6, the PY2SeF‐T‐based all‐PSC demonstrates a higher efficiency of 16.73% with a remarkable short‐circuit current (JSC) of 27.7 mA cm−2, which is the highest JSC for all‐PSCs. Based on these, the ST device based on PM6:PYSe2F‐T demonstrates a superior efficiency of 12.52% with an average visible transmittance of 26.2% and a light utilization efficiency of 3.28%, outperforming the mono‐fluorinated counterpart. The work provides an in‐depth understanding of the above synergistic effects to develop NIR polymer acceptors and establishes a solid foundation for future investigations into large‐area and flexible ST all‐PSCs.

Experimental and simulation study on the solubility of 1-naphthylamine in twelve neat solvents

To meet the demand of separating and purifying 1-naphthylamine from the reaction production and filling the solubility data gap, the solubility of 1-naphthylamine in twelve pure solvents (acetone, acetonitrile, ethyl acetate, n-butyl acetate, cyclohexane, n-heptane, methanol, ethanol, n-propanol, iso-propanol, n-butanol, and iso-butanol) was experimentally investigated in the range from 273.15 K to 308.15 K. It was found that the solubility of 1-naphthylamine increases markedly with increasing temperature in all solvent systems. The maximum solubility was 0.8978 (in the solvent of acetone,T = 308.15 K) and the minimum solubility was 0.005485 (in the solvent of n-heptane, T = 273.15 K). Then the experimental solubility data was correlated by the modified Apelblat model, Van't Hoff model, NRTL model, Wilson model, and Margules model. ARD% was calculated to assess the accuracy of the five equations and the results indicated that the modified Apelblat model fits optimally with an average ARD% value of 1.62 %. The effects of various physicochemical properties such as solvent polarity, hydrogen bond donor, hydrogen bond acceptor, and cohesive energy density on solute dissolution behavior were explored. In addition, the apparent thermodynamic properties of 1-naphthylamine in different solvents were analyzed based on modified Van’t Hoff model, which indicated the dissolution process of 1-naphthylamine in selected solvents is endothermic and entropy-driving. Finally, the effect of intermolecular interactions on the dissolution behavior was investigated at the molecular scale through molecular dynamics simulation studies, including molecular electrostatic potential surface, solvation free energy and radial distribution function analysis. This work will provide a fundamental guidance for the crystallization, separation, and purification of 1-naphthylamine.

Low‐Cost, Large‐Area, and Highly Transparent Organic Glassy Scintillators for High Resolution X‐Ray Imaging

AbstractThe architectural design and fabrication of low‐cost, high‐performance organic scintillators are critical for medical imaging and material/device analysis. However, achieving large‐area and high‐transparency organic scintillators in a low‐cost and easy‐to‐implement method remains a challenge. Herein, a new design strategy for regulating the side chain length of maleimide derivatives is demonstrated to develop organic scintillators for achieving low‐cost, large‐area, and high spatial resolution in X‐ray imaging. The effective intermolecular interactions and relatively twisted molecular structure endow PAM‐M4 molecule with outstanding scintillator properties. More importantly, as demonstrated for the first time, pure organic glassy films with a diameter over 10 cm and high optical transparency can be prepared by the developed melt‐quenched method using PAM‐M4 crystal powder as a raw material. This glassy film exhibits excellent X‐ray imaging ability with a spatial resolution as high as 27.0 lp mm−1 at MTF = 0.20, which is one of the best results among reported organic scintillators. The results of this work not only develop a new design strategy for high‐performance organic scintillators but also demonstrate a reliable approach to fabricating large area screens with superior spatial resolution for medical or industrial X‐ray imaging applications.

Experimental and molecular simulation analysis of the dissolution behavior of Musk ambrette in organic solvents

The solubility of Musk ambrette in i-propanol (IPA), i-butanol (IBA), n-heptane (HPT), n-hexane (HX), cyclohexane (CYH), methyl acetate (MAC), ethyl acetate (EAC), acetone (ACE), IPA + ACE at 278.15 K to 318.15 K was determined. The mole fraction solubility of Musk ambrette in pure IPA at the temperature of 298.15 K were found to be 0.9492 × 10-2 mol·mol−1. The difference is that the solubility of Musk ambrette in ACE reaches 0.2257 mol·mol−1, which is much higher than the solvent mentioned above. The strong intermolecular hydrogen bonding formed by IPA resulted in its lowest solvation capacity for Musk ambrette. In addition, to further investigate the solubility pattern of Musk ambrette, we used 8 models (Van’t Hoff, modified Apelblat, Buchowski-Ksiazczak, Yaws, NRTL, Wilson, Jouyban-Acree and Sun model) to fit and obtain a general equation for solubility versus temperature. These results yielded a large amount of statistically significant data. Comparisons revealed that the modified Apelblat and Yaws equation showed the least deviation in forecasting solubility variations with temperature. Meanwhile, we proved that the dissolution of Musk ambrette is a heat-absorbing entropy increasing process by Van't Hoff equation calculation. ΔsolGo for the 12 solvents is in the following order: ACE < MAC < EAC < w = 0.2007 < w = 0.4025 < w = 0.6076 < CYH < w = 0.8070 < HPT < HX < IBA < IPA. ΔsolGo is smaller the easier it dissolves, which is consistent with the law of dissolution. Secondly, we performed thermal analysis and X-ray diffraction tests on Musk ambrette crystals prepared in different solvents, which showed that none of the several systems investigated led to the creation of new crystalline forms or solvatoids, further confirming the suitability of the solvents. Besides, we discuss the correspondence between solubility and the HSP, π, α, β, and CED of the solvents and thus tentatively confirm the significant influence of the solvent properties on solubility. The principle of similarity and compatibility is satisfied for most of the solvents. In particular, the CED values of the larger solvents were not favorable for the solubilization of Musk ambrette. We also analyzed the molecular surface electrostatic potential of Musk ambrette by visualization techniques. Finally, IPA and ACE and their binary solution systems were analyzed by molecular dynamics simulations. The effect of solvent intermolecular interactions on the solubilization pattern was discussed. It was further confirmed that weak interactions of solvent molecules contribute more to the dissolution of Musk ambrette. These findings suggest that the prediction of solvent solubility can be initially achieved by molecular simulation techniques. Undoubtedly, this study will furnish a valuable information for the purification of Musk ambrette.

Appending Coronene Diimide with Carbon Nanohoops Allows for Rapid Intersystem Crossing in Neat Film

AbstractThe development of innovative triplet materials plays a significant role in various applications. Although effective tuning of triplet formation by intersystem crossing (ISC) has been well established in solution, the modulation of ISC processes in the solid state remains a challenge due to the presence of other exciton decay channels through intermolecular interactions. The cyclic structure of cycloparaphenylenes (CPPs) offers a unique platform to tune the intermolecular packing, which leads to controllable exciton dynamics in the solid state. Herein, by integrating an electron deficient coronene diimide (CDI) unit into the CPP framework, a donor‐acceptor type of conjugated macrocycle (CDI‐CPP) featuring intramolecular charge‐transfer (CT) interaction was designed and synthesized. Effective intermolecular CT interaction resulting from a slipped herringbone packing was confirmed by X‐ray crystallography. Transient spectroscopy studies showed that CDI‐CPP undergoes ISC in both solution and the film state, with triplet generation time constants of 4.5 ns and 238 ps, respectively. The rapid triplet formation through ISC in the film state can be ascribed to the cooperation between intra‐ and intermolecular charge‐transfer interactions. Our results highlight that intermolecular CT interaction has a pronounced effect on the ISC process in the solid state, and shed light on the use of the characteristic structure of CPPs to manipulate intermolecular CT interactions.

Appending Coronene Diimide with Carbon Nanohoops Allows for Rapid Intersystem Crossing in Neat Film.

The development of innovative triplet materials plays a significant role in various applications. Although effective tuning of triplet formation by intersystem crossing (ISC) has been well established in solution, the modulation of ISC processes in the solid state remains a challenge due to the presence of other exciton decay channels through intermolecular interactions. The cyclic structure of cycloparaphenylenes (CPPs) offers a unique platform to tune the intermolecular packing, which leads to controllable exciton dynamics in the solid state. Herein, by integrating an electron deficient coronene diimide (CDI) unit into the CPP framework, a donor-acceptor type of conjugated macrocycle (CDI-CPP) featuring intramolecular charge-transfer (CT) interaction was designed and synthesized. Effective intermolecular CT interaction resulting from a slipped herringbone packing was confirmed by X-ray crystallography. Transient spectroscopy studies showed that CDI-CPP undergoes ISC in both solution and the film state, with triplet generation time constants of 4.5 ns and 238 ps, respectively. The rapid triplet formation through ISC in the film state can be ascribed to the cooperation between intra- and intermolecular charge-transfer interactions. Our results highlight that intermolecular CT interaction has a pronounced effect on the ISC process in the solid state, and shed light on the use of the characteristic structure of CPPs to manipulate intermolecular CT interactions.

The Effect of Intermolecular Interactions on the Dissolution Property of Aripiprazole

The Effect of Intermolecular Interactions on the Dissolution Property of Aripiprazole

Effects of polyurethane/functionalised carbon nanotube interfacial interactions on tensile and compressive properties – molecular dynamics simulations

In order to understand the enhancement mechanism of the interaction between functionalised carbon nanotubes and polymer matrix, and to investigate the effects of different functionalised carbon nanotubes on the properties of composites at the microscopic level, the models of pure polyurethane (PUR), carbon nanotubes/polyurethane (CNTs/PUR), hydroxyl-functionalised carbon nanotubes/polyurethane (CNTOH/PUR), and carboxyl-functionalised carbon nanotubes/polyurethane (CNTCOOH/PUR) systems were constructed, and molecular dynamics methods were used to simulate the effects of different functionalised carbon nanotubes on the mechanical properties of polyurethane composite systems. The effects of different functionalised carbon nanotubes on the properties of PUR composite systems were compared by analysing the properties of PUR and its composite systems in terms of free volume fraction (FFV), radial distribution function (RDF), binding energy, and density distribution of PUR around different functionalised carbon nanotubes. The effects of intermolecular interactions on the properties of the composite systems were elucidated at the microscopic level. The final simulation results show that the CNTCOOH/PUR composite system with added carboxylated CNTs has the highest tensile yield strength, compressive properties and modulus; the smallest free volume fraction; the strongest bonding energy between CNTCOOH and PUR matrix, the largest density distribution of PUR matrix around CNTCOOH, and the best interfacial interaction.

Dynamic behaviors of delaminated nanofilms partly bonded on substrates with sub-nanoscale van der Waals dynamic boundaries

Abstract Dynamic buckling-induced delamination of nanofilms on substrates is a universal and essential phenomenon in nanoelectromechanical systems (NEMS). Van der Waals (vdWs) interactions play an important role in the dynamic buckling-induced delamination of nanofilms on substrates due to the interaction distances at nanoscale or even sub-nanoscale in NEMS. Therefore, it is interesting yet challenging to reveal the effect of intermolecular vdWs interactions on dynamic buckling-induced delamination of nanofilms on substrates. By considering sub-nanoscale dynamic boundary effects induced by intermolecular vdWs interactions, a parametric excitation nonlinear vibration model for dynamic buckling-induced delamination of nanofilms partly bonded on substrates is established. Effects of sub-nanoscale vdWs dynamic boundaries on transient and steady-state responses of dynamically delaminated nanofilms on substrates are analyzed. The sub-nanoscale vdWs dynamic boundaries lead the dynamic responses of delaminated-nanofilm/substrate systems very sensitive to initial conditions. The bending and shifting frequency response results demonstrated that the system nonlinearities can be greatly amplified by the sub-nanoscale vdWs dynamic boundary effect. Moreover, the spontaneous symmetry breaking and violent interfacial tearing/healing phenomena can be also triggered in the systems. Based on spontaneous symmetry breaking, a trans-scale relationship between nanofilm equilibrium positions and intermolecular vdWs interactions is established, which can provide a promising route for trans-scale measurements of molecular scale interfacial interactions. The work can also be helpful for the dynamic design of resonant NEMS devices based on nanofilm/substrate systems.

Self-reversible mechanofluorochromic AIEgens with tunable solid-state fluorescence: effect of acceptors and intermolecular interactions

The intermolecular interacting functionality in the carbazole-based π-conjugated fluorophores controlled mechano-responsive fluorescence switching.