Molecular Charge Research Articles

Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Undercoordinated Osmium Chloride Anions OsCln- (n = 3-5).

A series of anionic transition metal halides, OsCln- (n = 3-5), have been investigated using a newly developed, home-constructed, cryogenic anion cluster photoelectron spectroscopy. The target anionic species are generated through collision-induced dissociation in a two-stage ion funnel. The measured vertical detachment energies (VDEs) are 3.48, 4.54, and 4.81 eV for n = 3, 4, and 5, respectively. Density functional theory calculations at the B3LYP-D3(BJ)//aug-cc-pVTZ(-pp) level predict the lowest energy structures of the atomic form of OsCln- (n = 3-5) to be a quintet triangle, quartet square, and quintet square-based pyramid, respectively. The CCSD(T)-calculated VDEs and corresponding adiabatic detachment energies agree well with our experimental measurements. Analysis of the corresponding frontier molecular orbitals and charge density differences suggests that the d-orbitals of the transition metal Os play a primary role in the single-photon detachment processes, and the detached electrons originating from different molecular orbitals are distinguishable.

Odd-Even Alkyl Chain Effects on the Structure and Charge Carrier Transport of Two-Dimensional Sn-Based Perovskite Semiconductors.

Oscillations in the chemical or physical properties of materials, composed of an odd or even number of connected repeating methylene units, are a well-known phenomenon in organic chemistry and materials science. So far, such behavior has not been reported for the important class of materials, perovskite semiconductors. This work reports a distinct odd-even oscillation of the molecular structure and charge carrier transport properties of phenylalkylammonium two-dimensional (2D) Sn-based perovskites in which the alkyl chains in the phenylalkylammonium cations contain varying odd and even carbon numbers. Density functional theory calculations and grazing-incidence wide-angle X-ray scattering characterization reveal that perovskites with organic ligands containing an alkyl chain with an odd number of carbon atoms display a disordered crystal lattice and tilted inorganic octahedra accompanied by reduced mobilities. In contrast, perovskites with cations of an even number of carbon atoms in the alkyl chain form more ordered crystal structures, resulting in improved charge carrier mobilities. Our findings disclose the importance of minor changes in the molecular conformation of organic cations have an effect on morphology, photophysical properties, and charge carrier transport of 2D layered perovskites, showcasing alkyl chain engineering of organic cations to control key properties, of layered perovskite semiconductors.

Unravelling structural features of small molecules for photochemical transformation of environmental contaminants

Small molecules, including natural metabolites, organic matter decomposition products, and engineered oxidation byproducts, are widespread in aquatic environment. However, the limited understanding of the photochemical interactions of these small molecules with water pollutants hampers the development of effective environmental protection strategies. This study explores the structural features governing the photochemical transformation of toxic oxyanions by α- and β-dicarbonyl compounds. By integrating experimental observations with quantum chemical calculations, a robust correlation network was constructed. The correlation network reveals that the reactivity of small organic molecules with oxyanions could be quantitively predicted by their intrinsic properties, such as electronic transition energy, bond dissociation energy, molecular softness, molecular orbital gap, atomic charge, and molecular surface local ionization energy. This network maps the relationship between the molecular architecture of chemicals and their photochemical behaviors. This perspective offers fresh insights into the photochemical behaviors of small molecules in diverse environmental and chemical contexts and are helpful for developing advanced water treatment strategies toward a sustainable future.

3-Pyrazolyl-pyran-2-one: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and ADME studies

Synthesis, crystal structure, Hirshfeld surface analysis, DFT and in-silico studies were carried out for the 4‑hydroxy-6-methyl-3-(1-phenyl-1H-pyrazol-3-yl)-2H-pyran-2-one 2. The reaction efficiency was evaluated performing two conditions to prepare the Vilsmeir-Haack reagent: phosphoryl trichloride in DMF and phosphorus pentachloride in DMF. The molecular structure was confirmed by 1H and 13C NMR, IR spectroscopy and X-ray diffraction analysis. The pyrazole and pyran rings are nearly coplanar. The molecules are connected through C—H···O hydrogen bonds, C—H⋯π and π⋯π stacking interactions, forming layers in the crystal lattice. Hirshfeld surface analysis for crystal packing indicates that the most important contributions are H⋯H (41.6 %), C⋯H/H⋯C (22.6 %), O…H/H…O (20.9 %) interactions. The frontier molecular orbital, Mulliken and QTAIM atomic charge, Molecular Electrostatic Potential, Natural Bond Orbitals were produced using the optimized structure by B3LYP/6–311G(d,p) level of theory. The calculated LUMOHOMO gap (4.261 eV) indicated that the eventual charge transfer and showed chemical reactivity. Intrinsic reaction coordinate (IRC) calculation confirm that the transition state connects the reactants to the products. The experimental geometry parameters of the title compound are compared with the geometry of the optimized molecule in the gas phase and found in good agreement. The crystal structure was further explored to define the interaction energy between the molecular pairs. The ADME profile that pyrazolyl-pyran-2-one 2 is an inhibitor of CYP1A2 one of the five key cytochrome isoforms enzymes involved in drug metabolism.

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol.

The dynamics of the nuclei of both a chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore-solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore-solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both force field and ab initio molecular dynamics trajectories along with the inclusion of only certain solvent molecules in the excited-state calculations, we determine that the methanol molecules axial to the chromophore are responsible for the majority of inhomogeneous broadening, with a single methanol molecule that forms an axial hydrogen bond dominating the response. The strong peripheral hydrogen bonds do not contribute to spectral broadening, as they are very stable throughout the dynamics and do not lead to increased energy-gap fluctuations. We also find that treating the strong peripheral hydrogen bonds as molecular mechanical point charges during the molecular dynamics simulation underestimates the vibronic coupling. Including these peripheral hydrogen bonding methanol molecules in the quantum-mechanical region in a geometry optimization increases the vibronic coupling, suggesting that a more advanced treatment of these strongly interacting solvent molecules during the molecular dynamics trajectory may be necessary to capture the full vibronic spectral broadening.

First-Principles DFT Study of the Molecular Structure, Spectroscopic Analysis, Electronic Structures and Thermodynamic Properties of Ascorbic Acid

We present an analysis of the optimized geometry, vibrational spectroscopic frequencies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap, global reactivity parameters, molecular electrostatic potential (MEP), electrostatic potential (ESP), electronic density (ED), density of states (DOS), Mulliken charges and thermodynamic properties of Ascorbic acid (C6H8O6) using the density functional theory (DFT) with B3LYP/6-311G(d,p) basis set. Various vibrational modes including C-C and C-H stretching vibrations were observed and identified. Along with these, in-plane C-H bending vibrations were also detected within the range of 3000-3100 cm-1. Analysis of the calculated HOMO and LUMO energies revealing insights into its chemical stability and reactivity and inform significant charge transfer phenomenon with an energy gap of 5.6545 eV between them within the molecule. The DOS spectrum provided additional clarity on the energy levels of orbitals, complementing with our HOMO-LUMO analysis. The global reactivity parameters i.e. hardness, chemical potential, electronegativity, chemical softness and electrophilicity index were determined to be 2.8272 eV, -3.9892 eV, 3.9892 eV, 0.3481 eV⁻¹ and 2.8143 eV respectively suggesting valuable information on its chemical reactivity and interaction potential. Visualizations of ESP, MEP and ED offered a deeper understanding of its molecular interactions and charge distribution. The Mulliken charges analysis indicated that most of the carbon atoms except C10 and all the hydrogen atoms show positive charge while all the oxygen atoms together with C10 show the negative charges emphasizing key regions of positive and negative charge localization. Among them, C1 and O8 atoms have the highest positive and negative charges respectively. Heat capacities at constant volume and at constant pressure, internal energy, enthalpy and entropy were observed to increase with rise in temperature contrasting with the trend observed for Gibbs free energy providing insights into the molecule's behavior under different temperature.

Cavity Quantum Electrodynamics Enables para- and ortho-Selective Electrophilic Bromination of Nitrobenzene.

Coupling molecules to a quantized radiation field inside an optical cavity has shown great promise to modify chemical reactivity. In this work, we show that the ground-state selectivity of the electrophilic bromination of nitrobenzene can be fundamentally changed by strongly coupling the reaction to the cavity, generating ortho- or para-substituted products instead of the meta product. Importantly, these are products that are not obtained from the same reaction outside the cavity. A recently developed ab initio approach was used to theoretically compute the relative energies of the cationic Wheland intermediates, which indicate the kinetically preferred bromination site for all products. Performing an analysis of the ground-state electron density for the Wheland intermediates inside and outside the cavity, we demonstrate how strong coupling induces reorganization of the molecular charge distribution, which in turn leads to different bromination sites directly dependent on the cavity conditions. Overall, the results presented here can be used to understand cavity induced changes to ground-state chemical reactivity from a mechanistic perspective as well as to directly connect frontier theoretical simulations to state-of-the-art, but realistic, experimental cavity conditions.

Tuning Molecular Packing, Charge Transport, and Luminescence in Thiophene–Phenylene Co-Oligomer Crystals via Terminal Substituents

Tuning Molecular Packing, Charge Transport, and Luminescence in Thiophene–Phenylene Co-Oligomer Crystals via Terminal Substituents

Crystal violet degradation by visible light-driven AgNP/TiO2 hybrid photocatalyst tracked by SERRS spectroscopy

Dyes are important concerns regarding aquatic environmental contamination given their extensive industrial use and the occurrence of highly toxic and carcinogenic effects on the biota. In this work, photodegradation processes of the organic dye crystal violet (CV) by a hybrid plasmonic photocatalyst involving titanium dioxide (TiO2) and silver nanoparticles (AgNP), through irradiation with low-power visible light were studied, and the experiments were tracked by ultraviolet-visible absorption (UV–VIS) and surface-enhanced resonance Raman scattering (SERRS) spectroscopies. Enhanced photocatalytic activity was observed, reaching about 71, 80 and 87 % of CV removal with only 100 minutes of irradiation, depending on the Ag loading used. The high photocatalytic efficiency is further highlighted by the low energy consumption in the process, requiring only ca. 1.46 kW h L-1 in the best reaction condition. Quantum-mechanical calculations were used to the assignment of electronic spectra, as well as to the prediction of frontier molecular orbitals and atomic charges, aiming to propose mechanisms for radical attacks. Such results allow suggesting degradation processes involved mainly N-demethylation and bond breaking of central carbon. The presence of CV protonated species was also supported through Density Functional Theory (DFT) investigation. The integration of theoretical and experimental results allows proposing the formation of pararosaniline, phenol and benzophenone derivatives, which may have highest ecotoxicity than the original contaminant, outstanding the remarkable relevance of SERRS spectroscopy in monitoring such recalcitrant substances.

Irradiation multi-scale damage and interface effects of 3D braided carbon fiber/epoxy composites subjected to high dose γ-rays

The serious damage caused to 3D braided carbon fiber (CF)/epoxy (EP) composites in high-energy irradiation environments is a pressing research topic that has not yet been reported. This study analyzed the γ-irradiation multi-scale damage of the matrix, interfaces, and near-interface regions in 3D braided CF/EP composites with three different braiding angles (18°, 28°, 38°) at atomic, microscopic, and macroscopic scales. The molecular structure and atomic charge information alterations of epoxy matrix were characterized using soft X-ray absorption spectroscopy (sXAS). When the irradiation dose reached 1000 KGy, the compressive strength of composites decreased by 20.88 %, 18.07 %, and 16.60 %, respectively, with an increase in the braiding angle. Micro-CT observation, along with statistical computing, confirmed that irradiation causes interface damage and increases the defect volume of 3D braided composites. Nanoindentation was used to compare the modulus of carbon fiber, interface, near-interface regions and matrix in irradiated composites and the function of CF/resin interface as an irradiation defect capture site in the irradiation resistance of resin-matrix composites has been newly established. In addition, the mechanism behind the effect of braiding angle on macroscopic properties was also analyzed.

Low‐intensity continuous ultrasound effect on proliferation and morphology of fibroblast cells

AbstractRecently, the use of ultrasound (US) for triggering drug release to specific tissues was explored, but its direct effects on cells have not been thoroughly understood. For this reason, this study aimed to investigate the impact of US powers and US irradiation times on fibroblast cells (NIH‐3T3). The results showed that the diverse US settings had varying effects on cell proliferation and distribution in the polystyrene culture dish. Interestingly, at 10 W, 43 kHz with changing exposed time up to 30 min either stimulated or inhibited fibroblast cell growth after 24 and 72 h of cultivation compared to the control sample in the absence of US, while longer US exposure time led to a moderate reduction in cell quantity. Moreover, higher US levels of 20 and 30 W could cause an aggregation of cells and sublethal damage to the cells. Importantly, the morphology of fibroblast was changed from stellate‐shape to round‐shape under greater US powers. Elevated US power also influenced interactions between proteins and lipids, affecting the atomic and molecular charges, leading to changes in both zeta potential and pH of the dispensed cell solution.

Theoretical study on the regulation of molecular stacking and charge transport properties of Nitrogen-heteroacene derivatives containing benzocyclobutadiene

The precise control of molecular packing patterns in solid-state materials is crucial for determining their charge transport properties. This study systematically investigates the molecular packing patterns and charge transport properties of triisopropylsilylacetylene (TIPS)-benzobenzene molecules functionalized with different molecular lengths using benzocyclobutadiene (BCBD) as a linker to connect polycyclic aromatic hydrocarbons. In the solid state, these molecules exhibited both herringbone stacking and 1D/2D π-stacking. We discovered an intrinsic relationship between the stacking motifs and the position of the TIPS in the investigated systems. Depending on the ratio (R) of skeleton lengths at both ends of the main chain with TIPS as the split point in the different ranges of ∼2.0, 2.0–3.0, and 3.0∼, these crystals exhibited different packing patterns. Meanwhile, the R value is closely related to the anisotropy of mobility of these organic semiconductors. Multi-scale calculations, including density functional theory (DFT) and molecular dynamics (MD) simulations, were employed to examine the impact of incorporating the BCBD structural moiety on charge transport properties. The results demonstrate that BCBD effectively extends the LUMO orbitals and maintains a balance between hole and electron transport properties. This work aims to elucidate the experimental phenomena and establish a theoretical foundation for the development of high-mobility semiconductor materials.

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.

Atomic partial charges are crucial parameters in molecular dynamics simulation, dictating the electrostatic contributions to intermolecular energies and thereby the potential energy landscape. Traditionally, the assignment of partial charges has relied on surrogates of ab initio semiempirical quantum chemical methods such as AM1-BCC and is expensive for large systems or large numbers of molecules. We propose a hybrid physical/graph neural network-based approximation to the widely popular AM1-BCC charge model that is orders of magnitude faster while maintaining accuracy comparable to differences in AM1-BCC implementations. Our hybrid approach couples a graph neural network to a streamlined charge equilibration approach in order to predict molecule-specific atomic electronegativity and hardness parameters, followed by analytical determination of optimal charge-equilibrated parameters that preserve total molecular charge. This hybrid approach scales linearly with the number of atoms, enabling for the first time the use of fully consistent charge models for small molecules and biopolymers for the construction of next-generation self-consistent biomolecular force fields. Implemented in the free and open source package EspalomaCharge, this approach provides drop-in replacements for both AmberTools antechamber and the Open Force Field Toolkit charging workflows, in addition to stand-alone charge generation interfaces. Source code is available at https://github.com/choderalab/espaloma-charge.

An AIE dynamic a highly selective and expeditious benzothiazole-pyrazine based colorimetric chemosensor for Ni2+and fluorogenic chemosensor for Cu2+ and Al3+ detection

Considerable research focus has been devoted to the advancement of single-component sensors that can identify several analytes. In this regard, a complex chemosensor called BPA was created by building an imine link between benzothiazole and pyrazine. On the flexible imine link, the nitrogen atoms with lone pair electrons were arranged as possible coordination sites to enable changes in molecular configurations and charge transfer. In the aqueous acetonitrile environment, BPA displayed the discriminative identification of Ni2+ by a chromogenic response (color transition from colorless to yellow) and a fluorescence “decreasing” response for Cu2+ via ligand–metal charge transfer. Additionally, BPA exhibited recognition of Al3+ through a “turn-on” fluorogenic response facilitated by the chelation-enhanced fluorescence effect. The detection limits for Ni2+, Al3+, and Cu2+ were remarkably low, measuring 5.19 nM, 16 nM, and 214 nM, respectively. A 1:1 binding stoichiometry and precise complex modes between BPA and the target metal ions were successfully determined using extensive investigations, which encompassed the utilization of Job's plot, mass spectra, NMR, and DFT analysis. The deduced coordination mechanisms were corroborated by computational and experimental methodologies. BPA's potential practical uses were demonstrated by subsequently evaluating its ability to identify Ni2+, Al3+, and Cu2+ in actual water samples and validating its performance on-site using test strips.

Electronic Properties of DNA Origami Nanostructures Revealed by In Silico Calculations.

DNA origami is a pioneering approach for producing complex 2- or 3-D shapes for use in molecular electronics due to its inherent self-assembly and programmability properties. The electronic properties of DNA origami structures are not yet fully understood, limiting the potential applications. Here, we conduct a theoretical study with a combination of molecular dynamics, first-principles, and charge transmission calculations. We use four separate single strand DNAs, each having 8 bases (4 × G4C4 and 4 × A4T4), to form two different DNA nanostructures, each having two helices bundled together with one crossover. We also generated double-stranded DNAs to compare electronic properties to decipher the effects of crossovers and bundle formations. We demonstrate that density of states and band gap of DNA origami depend on its sequence and structure. The crossover regions could reduce the conductance due to a lack of available states near the HOMO level. Furthermore, we reveal that, despite having the same sequence, the two helices in the DNA origami structure could exhibit different electronic properties, and electrode position can affect the resulting conductance values. Our study provides better understanding of the electronic properties of DNA origamis and enables us to tune these properties for electronic applications such as nanowires, switches, and logic gates.

Charge Transfer and Ion Occupation Induced Ultra‐Durable and All‐Weather Energy Generation from Ambient Air for Over 200 Days

AbstractThe notion of spontaneous and persistent energy generation from omnipresent atmospheric moisture presents an alluring prospect in the realm of next‐generation energy sources. Here, an ultra‐durable and all‐weather energy generator (UAEG) predicated on interface‐induced proton migration derived from enhanced proton dissociation by charge transfer and ion occupation is reported, which reduces the diffusion barrier of protons in chromatogram‐like mass transfer by avoiding the rebinding of dissociated protons with charged polyelectrolyte chains, thus leading to efficient and continuous proton migration through heterogeneously hygroscopic interface and delivering ultra‐durable direct‐current output. Deep insight into underlying mechanisms is demonstrated by theoretical calculations and in situ investigations toward molecular interactions and charge distribution. A UAEG unit with 4 cm2 in size can generate an impressive electric output (0.88 V and 37.58 µA) across extensive relative humidity (10–90%) and ambient temperature (−30–50 ˚C), capable of generating energy in all‐weather conditions (e.g., sunny, cloudy, overcast, and rainy) regardless of day and night. Importantly, it is the first time that a commercial electronic is continuously driven for over 200 days in all‐weather conditions just depending on ambient moisture. This work provides a novel perspective for the development of ultra‐durable and all‐weather moisture‐enabled energy generators.

Fluorescence Imaging Using Deep-Red Indocyanine Blue, a Complementary Partner for Near-Infrared Indocyanine Green.

Indocyanine Blue (ICB) is the deep-red pentamethine analogue of the widely used clinical near-infrared heptamethine cyanine dye Indocyanine Green (ICG). The two fluorophores have the same number of functional groups and molecular charge and vary only by a single vinylene unit in the polymethine chain, which produces a predictable difference in spectral and physicochemical properties. We find that the two dyes can be employed as a complementary pair in diverse types of fundamental and applied fluorescence imaging experiments. A fundamental fluorescence spectroscopy study used ICB and ICG to test a recently proposed Förster Resonance Energy Transfer (FRET) mechanism for enhanced fluorescence brightness in heavy water (D2O). The results support two important corollaries of the proposal: (a) the strategy of using heavy water to increase the brightness of fluorescent dyes for microscopy or imaging is most effective when the dye emission band is above 650 nm, and (b) the magnitude of the heavy water florescence enhancement effect for near-infrared ICG is substantially diminished when the ICG surface is dehydrated due to binding by albumin protein. Two applied fluorescence imaging studies demonstrated how deep-red ICB can be combined with a near-infrared fluorophore for paired agent imaging in the same living subject. One study used dual-channel mouse imaging to visualize increased blood flow in a model of inflamed tissue, and a second mouse tumor imaging study simultaneously visualized the vasculature and cancerous tissue in separate fluorescence channels. The results suggest that ICB and ICG can be incorporated within multicolor fluorescence imaging methods for perfusion imaging and hemodynamic characterization of a wide range of diseases.

The effect of the number of conjugated C=C bonds on the ESIPT and ICT reactions of SNCN derivatives

The electronic structure of the molecule is significantly influenced by the number of conjugated C=C bonds. In this work, the influence of the conjugated C=C bonds of the SNCN derivatives on the excited state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) properties are studied by density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculation level is proved to be reasonable by calculating electronic spectra. The hydrogen bond parameters, infrared vibrational frequency (IR), reduction density gradient (RDG) isosurface, topological analysis and potential energy curves of SNCN derivatives in ground state (S0) and the first excited state (S1) are analyzed. According to theoretical research results, ESIPT reaction has a higher likelihood of occurring in the S1 state. Moreover, the ESIPT reaction becomes more challenging to occur with the number of conjugated C=C bonds rising. Finally, the analyses of the frontier molecular orbitals (FMOs), dipole moment and charge transfer transition confirm that the ICT effect is aided by the increased number of conjugated C=C bonds. This work indicates that the number of conjugated C=C bonds can regulate the ESIPT and ICT processes, which provides guidance for the study of fluorescent groups with similar characteristics.

Charge Transport Enhancement in Some Acene-Based Molecular Junctions

The field of single molecule electronics research has been spurred by the need to add functionality to next-generation electronic circuits and the desire to miniaturize devices. We focused on some acenebased molecular junctions, in which molecules are connected to Au electrodes via anchor groups. The frontier molecular orbitals (FMOs) and charge transport nature of the junction were examined by employing the density functional theory (DFT) in conjunction with the non-equilibrium Green's functional (NEGF) formalism. Particular attention was paid to the anchoring groups (NH2, S, CN, and SH), chemical impurity doping (B, N, and NB), and side groups (-CH3, -NH2, and –NO2). The findings demonstrate that the FMOs can change depending on the dopants or substituents employed. Additionally, it is noted that depending on the materials employed, charge transfer may be p-type or ntype. It is discovered that the molecular junctions have the highest conductivity when cyanides are used as anchor groups. It is therefore the ideal anchor material to utilize with tetracene and pentacene molecules. Understanding and creating n-type or p-typed high conductivity single molecule electronic components can be greatly aided by these discoveries.

In Situ X-Ray Techniques Unraveling Charge Distribution Induced by Halogen Bonds in Solvates of an Iodo-Substituted Squaraine Dye.

The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention. Herein, this study utilizes in situ single crystal X-ray diffraction and synchrotron-based X-ray techniques to investigate the cooling-triggered irreversible single-crystal-to-single-crystal transformation of the DMF solvated iodo-substituted squaraine dye (SQD-I). Transformation is observed to be mediated by solvent-involved XB formation and strengthening of electrostatic interaction between adjacent SQD-I molecules. By immersing a DMF solvate in acetonitrile a solvent exchange without loss of long-range ordering is observed. This is attributed to conservation of the molecular charge distribution of SQD-I molecules during the process. The different solvates can be used in combination for temperature-dependent image encryption. This work emphasizes the changes caused by XB formation to the electrostatic potentials of halogen containing molecules and their influence on material properties and presents the potential utility of XBs in the design of soft-porous crystals and luminescent materials.