Triplet Configuration Research Articles

Theoretical and Experimental Study of the Stability of Thiamethoxam Under Different Environmental Conditions

The neonicotinoid insecticide thiamethoxam (TMX) is widely applied in agriculture, owing to its high spectrum of target pests. Its frequent use contributed to its accumulation in the environment, mainly in water; therefore, its natural degradation mechanisms are relevant to understand the physicochemical factors that can accelerate its decomposition. So, this study evaluated the stability of TMX against variations in pH, temperature, and exposure time to solar radiation, with the purpose of assessing the natural mechanisms of its degradation in water. Further, simulations of the reaction mechanisms at the molecular level were performed. It was observed that the degradation of TMX in the environment is favored by its exposure to solar radiation for several days and in more acidic pH conditions. However, TMX degradation did not result in reduced ecotoxicity. Basic pH values also help in the degradation of TMX, but by a lower percentage than that in an acid medium. Although exposure of TMX to solar radiation promotes heating of the compound, the isolated effect of thermal energy (temperature) is not sufficient for its degradation. The computer simulations showed the regions with higher electron densities and that the TMX structure is stable, preventing the bonds from breaking with increasing temperature, up to 60 °C. The HO− and H3O+ ions do not interact significantly with the molecule to the point of modifying its structure. With solar radiation, an electron can change to the excited state, contributing to TMX degradation due to a triplet configuration that allows it to react with the ions in the solution. In this way, the present work contributed to jointly present a theoretical and experimental study of the forms of natural degradation of the TMX contaminant.

Enhanced Quantum Transport in Nitrogen‐substituted Dibenzo[a,e]cyclooctatetraene

AbstractStable [8]Annulene‐based hydrocarbons have gained significant attention recently for their potential applications in the development of responsive materials. These hydrocarbons consist of an eight‐membered carbon ring, which imparts them with exceptional stability and structural simplicity. In this study, we systematically replaced one or more carbon atoms at various positions within the dibenzo[a,e]cyclooctatetraenes (dbCOT) with nitrogen atoms and conducted a detailed theoretical investigation to comprehend their characteristics within the realm of single‐molecular electronics. Utilizing DFT, we systematically examined the structural features, energetics, and several electric and spectroscopic properties of original, reduced, and nitrogen‐substituted dbCOTs. The natural singlet dbCOT exhibits a symmetric tub‐shaped molecular structure, while the triplet configuration adopts a planar and symmetric structure, with the former demonstrating greater energetic stability. The substitutions of carbon with nitrogen atoms affect the structural symmetry in different forms, depending on the position and bonding properties of the nitrogen atoms. Most of the substituted configurations, in comparison to natural dbCOT, exhibit absorption of UV‐Vis radiation at longer wavelengths. The reduction in the HOMO‐LUMO gap results in enhanced electrical conductivity in substituted‐dbCOTs, potentially advantageous for technological applications. Notably, the spatial orientation of dbCOTs with respect to the leads exerts significant influence on the charge transfer process.

Excited State Magneto-Structural Correlations Related to Photoinduced Electron Spin Polarization

Photoinduced electron spin polarization (ESP) is reported in the ground state of a series of complexes consisting of an organic radical (nitronylnitroxide, NN) covalently attached to a donor-acceptor chromophore either directly or via para-phenylene bridges substituted with 0-4 methyl groups. These molecules represent a class of chromophores that undergo visible light excitation to produce an initial exchange-coupled, three-spin [bpy•-, CAT•+ (= semiquinone, SQ) and NN•], charge-separated doublet 2S1 (S = chromophore spin singlet configuration) excited state that rapidly decays by magnetic exchange-enhanced internal conversion to a 2T1 (T = chromophore excited spin triplet configuration) state. The 2T1 state equilibrates with chromophoric and NN radical-derived excited states, resulting in absorptive ESP of the recovered ground state, which persists for greater than a millisecond and can be measured by low-temperature time-resolved electron paramagnetic resonance spectroscopy. The magnitude of the ground state ESP is found to correlate with the excited state magnetic exchange interaction between the CAT+• and NN• radicals, which in turn is controlled by the structure of the bridge fragment.

Thermal-Visible Face Recognition Based on CNN Features and Triple Triplet Configuration for On-the-Move Identity Verification.

Face recognition operating in visible domains exists in many aspects of our lives, while the remaining parts of the spectrum including near and thermal infrared are not sufficiently explored. Thermal–visible face recognition is a promising biometric modality that combines affordable technology and high imaging qualities in the visible domain with low-light capabilities of thermal infrared. In this work, we present the results of our study in the field of thermal–visible face verification using four different algorithm architectures tested using several publicly available databases. The study covers Siamese, Triplet, and Verification Through Identification methods in various configurations. As a result, we propose a triple triplet face verification method that combines three CNNs being used in each of the triplet branches. The triple triplet method outperforms other reference methods and achieves TAR @FAR 1% values up to 90.61%.

Excited State Exchange Control of Photoinduced Electron Spin Polarization in Electronic Ground States.

Ground-state electron spin polarization (ESP) is generated in radical elaborated (bpy)Pt(CAT-NN) and (bpy)Pt(CAT-p-Me2PhMe2-NN) (bpy = 5,5'-di-tert-butyl-2,2'-bipyridine, CAT = 3-tert-butylcatecholate, p-Ph = para-phenylene, NN = nitronylnitroxide). Photoexcitation produces an exchange-coupled, three-spin, charge-separated doublet 2S1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to a 2T1 (T = chromophore excited spin triplet configuration) excited state. The SQ-bridge-NN bond torsions affect the magnitude of the excited state exchange interaction (JSQ-NN), which determines the 2T1-4T1 energy gap. Ground state ESP is dependent on the magnitude of JSQ-NN, and we postulate that this results from differences in 2T1 and 4T1 state mixing. Mechanisms that lead to the rapid transfer of the excited state ESP to the ground state are discussed. Although subnanosecond 2T1 state lifetimes are measured optically in solution, the ground state ESP decays very slowly at 20 K and is observable for more than a millisecond.

Symmetry-controlled singlet-triplet transition in a double-barrier quantum ring

We engineer a system of two strongly confined quantum dots to gain reproducible electrostatic control of the spin at zero magnetic field. Coupling the dots in a tight ring-shaped potential with two tunnel barriers, we demonstrate that an electric field can switch the electron ground state between a singlet and a triplet configuration. Comparing our experimental co-tunneling spectroscopy data to a full many-body treatment of interacting electrons in a double-barrier quantum ring, we find excellent agreement in the evolution of many-body states with electric and magnetic fields. The calculations show that the singlet-triplet energy crossover, not found in conventionally coupled quantum dots, is made possible by the ring-shaped geometry of the confining potential.

Photolysis of 3-Azido-3-phenyl-3H-isobenzofuran-1-one at Ambient and Cryogenic Temperatures.

Although alkyl azides are known to typically form imines under direct irradiation, the product formation mechanism remains ambiguous as some alkyl azides also yield the corresponding tripletalkylnitrenes at cryogenic temperatures. The photoreactivity of 3-azido-3-phenyl-3H-isobenzofuran-1-one (1) was investigated in solution and in cryogenic matrices. Irradiation (λ = 254 nm) of azide 1 in acetonitrile yielded a mixture of imines 2 and 3. Monitoring of the reaction progress using UV-Vis absorption spectroscopy revealed an isosbestic point at 210 nm, indicating that the reaction proceeded cleanly. Similar results were observed for the photoreactivity of azide 1 in a frozen 2-methyltetrahydrofuran (mTHF) matrix. Irradiation of azide 1 in an argon matrix at 6 K resulted in the disappearance of its IR bands with the concurrent appearance of IR bands corresponding to imines 2 and 3. Thus, it was theorized that azide 1 forms imines 2 and 3 via a concerted mechanism from its singlet excited state or through singletalkylnitrene 1 1N, which does not intersystem cross to its triplet configuration. This proposal was supported by CASPT2 calculations on a model system, which suggested that the energy gap between the singlet and triplet configurations of alkylnitrene 1N is 33 kcal/mol, thus making intersystem crossing inefficient.

Metal Ion Control of Photoinduced Electron Spin Polarization in Electronic Ground States.

Both the sign and intensity of photoinduced electron spin polarization (ESP) in the electronic ground state doublet (2S0/D0) of chromophore-radical complexes can be controlled by changing the nature of the metal ion. The complexes consist of an organic radical (nitronyl nitroxide, NN) covalently attached to a donor-acceptor chromophore via a m-phenylene bridge, (bpy)M(CAT-m-Ph-NN) (1) (bpy = 4,4'-di-tert-butyl-2,2'-bipyridine, M = PdII (1-Pd) or PtII (1-Pt), CAT = 3-tert-butylcatecholate, m-Ph = meta-phenylene). In both complexes, photoexcitation with visible light produces an initial exchange-coupled, three-spin (bpy•-, CAT•+ = semiquinone (SQ), and NN•), charge-separated doublet 2S1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to the ground state via a 2T1 (T = chromophore excited spin triplet configuration) state. This process is not expected to be spin selective, and only very weak emissive ESP is found for 1-Pd. In contrast, strong absorptive ESP is generated in 1-Pt. It is postulated that zero-field-splitting-induced transitions between the chromophoric 2T1 and 4T1 states (1-Pd and 1-Pt) and spin-orbit-induced transitions between 2T1 and NN-based quartet states (1-Pt) account for the differences in polarization.

Near-Infrared Optical Properties and Charge Transport in Expanded Porphyrins

Expanded porphyrins have been widely studied due to their potential application to optoelectronic devices and sensors. Several modifications in their molecular structures can be made in this type of molecules that lead to the modulation of their properties related to the electronic structure.In the search to improve the properties of these systems to be used in solar cells or electronic devices, we have investigated various strategies at the molecular and electronic structure, performing quantum mechanical simulations of the optical, magnetic, and charge transport properties.We investigated the effect of pyrrolic ring expansion in porphyrins fused with sulfur atoms; pentaphyrin, hexaphyrin, heptaphyrin, and octaphyrin (Figure 1), on the photophysical properties. The electronic absorption spectra were calculated with the time-dependent density functional theory (TD-DFT) approach in the solution phase. The expansion of pyrrolic rings produces an important bathochromic shift of the Q bands, where the absorption of the longest wavelength appears in the range of 745-970 nm. The effect of the extension of the π conjugation and the degree of distortion of the planarity of the macrocycle were also studied.Another strategy used was the formation of dyads composed of dyes, where one of them is a porphyrin or expanded porphyrin (smaragdyrin). We investigated the effect of substituents in the ß position of the porphyrin bound to a squaraine [1], as well as the effect of the bridging structure that connects smaragdyrin with a BODIPY derivative [2] (Figure 2). TD-DFT calculations for the dyads indicate that those with amines as substituents show a red-shift of the Q bands. Charge transfer bands calculated with TD-DFT and the perturbative approximation ΔSCF show a push effect on porphyrin and a pull effect on squaraine. Current-voltage calculations obtained for a molecular junction of the dyad connected to Au (111) nanowires to simulate the electrodes indicate that the charge transfer follows the same trend, in the sense from porphyrin to squaraine and is more favorable with the amine groups.Bimetallic hexaphyrins (Zn(II), Cu(II)) of the amethyrin type were also investigated, and it was found that the singlet Cu(II) systems show a significant shift towards the near-infrared (900 nm). Conductance and current-voltage profiles were calculated for molecular junctions with Au (111) electrodes. It was found that the effect of the anchoring group on the electrode is more relevant than the metal effect on the conductance. The important difference in the current of the triplet and singlet configuration of Cu(II) for a voltage range of 0.1-0.5 V suggests that this system could be used as a molecular switch.In summary, different strategies will be shown to modulate the optical properties for obtaining photosensitizers that can be used in dye-sensitized solar cells. Furthermore, the properties of charge transport are evaluated in the ground state to evaluate the ability of the molecular systems to transfer electrons to the electrodes.

Spin Multiplicity and Solid-State Electrochemical Behavior in Charge-Transfer Co-crystals of DBTTF/F4TCNQ

Charge-transfer crystals exhibit unique electronic and magnetic properties with interesting applications. The charge-transfer single crystal formed by dibenzotetrathiafulvalene (DBTTF) together with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) presents a long-range ordered supramolecular structure of segregated stacks, with a unitary degree of charge transfer. Thus, the crystal structure is composed of dimerized radical molecules with unpaired electrons. The energy levels and the spin degrees of freedom of this material were investigated by solid-state electrochemistry and electron paramagnetic resonance (EPR) spectroscopy. The electrochemical data, supported by density functional theory calculations, show how this organic Mott insulator has an electronic gap in the range of hundreds of meV. EPR experiments show the presence of a ground-state S = 1 triplet spin state along with localized S = 1/2 spins. The calculations also predict a ground-state triplet configuration, with the singlet configuration at 170 meV higher energy. DBTTF/F4TCNQ seems to be a candidate material for organic electronic and spintronic applications.

Calculation of pair and triplet correlation functions for a Lennard-Jones fluid at ρ*≤1.41 and T*≤25

On the basis of Monte Carlo simulations, configurations and pair and triplet correlation functions for a Lennard-Jones fluid are reported over a large range of densities and temperatures (0.002 ≤ ρ* ≤ 1.41 and 0.45 ≤ T* ≤ 25, dimensionless). In total, data for 27 615 ρ*–T*-state points including 750 configurations for each state point are used for the calculation of the pair and triplet correlation functions. For the pair configuration function, an approximation over the whole set of state points is provided, which reproduces the pair configuration with high accuracy (3σ < 0.0075). The results for the triplet configuration functions are compared to the Kirkwood superposition approximation. With the exception of low ρ* (<0.3), the application of the Kirkwood superposition approximation seems not to be a proper choice, showing errors >20%. The configurations and pair and triplet correlation functions of all simulations are openly accessible and can be used as a reference for future theoretical developments of Lennard-Jones fluids and, especially, the liquid state.

DSM Generation from Single and Cross-Sensor Multi-View Satellite Images Using the New Agisoft Metashape: The Case Studies of Trento and Matera (Italy)

DSM generation from satellite imagery is a long-lasting issue and it has been addressed in several ways over the years; however, expert and users are continuously searching for simpler but accurate and reliable software solutions. One of the latest ones is provided by the commercial software Agisoft Metashape (since version 1.6), previously known as Photoscan, which joins other already available open-source and commercial software tools. The present work aims to quantify the potential of the new Agisoft Metashape satellite processing module, considering that to the best knowledge of the authors, only two papers have been published, but none considering cross-sensor imagery. Here we investigated two different case studies to evaluate the accuracy of the generated DSMs. The first dataset consists of a triplet of Pléiades images acquired over the area of Trento and the Adige valley (Northern Italy), which is characterized by a great variety in terms of geomorphology, land uses and land covers. The second consists of a triplet composed of a WorldView-3 stereo pair and a GeoEye-1 image, acquired over the city of Matera (Southern Italy), one of the oldest settlements in the world, with the worldwide famous area of Sassi and a very rugged morphology in the surroundings. First, we carried out the accuracy assessment using the RPCs supplied by the satellite companies as part of the image metadata. Then, we refined the RPCs with an original independent terrain technique able to supply a new set of RPCs, using a set of GCPs adequately distributed across the regions of interest. The DSMs were generated both in a stereo and multi-view (triplet) configuration. We assessed the accuracy and completeness of these DSMs through a comparison with proper references, i.e., DSMs obtained through LiDAR technology. The impact of the RPC refinement on the DSM accuracy is high, ranging from 20 to 40% in terms of LE90. After the RPC refinement, we achieved an average overall LE90 <5.0 m (Trento) and <4.0 m (Matera) for the stereo configuration, and <5.5 m (Trento) and <4.5 m (Matera) for the multi-view (triplet) configuration, with an increase of completeness in the range 5–15% with respect to stereo pairs. Finally, we analyzed the impact of land cover on the accuracy of the generated DSMs; results for three classes (urban, agricultural, forest and semi-natural areas) are also supplied.

Three- and two-point spatial correlations of IGM at z ∼ 2: cloud-based analysis using simulations

ABSTRACT Ly α forest absorption spectra decomposed into multiple Voigt profile components (clouds) allow us to study clustering of intergalactic medium (IGM) as a function of H i column density ($N_{\rm H\, \small{I}}$). Here, we explore the transverse three-point correlation (ζ) of Ly α clouds using mock triplet spectra from simulations at z ∼ 2 on scales of 1–5 h−1 cMpc. We find ζ to depend strongly on $N_{\rm H\, \small{I}}$ and scale and weakly on angle of the triplet configuration. We show that the ‘hierarchical ansatz’ is applicable for scales $\ge ~ 3\, h^{-1}$ cMpc, and obtain a median reduced three-point correlation (Q) in the range 0.2–0.7. We show, ζ is influenced strongly by the thermal and ionization state of the gas. As in the case of galaxies, the influence of physical parameters on Q is weaker compared to that on ζ. We show difference in ζ and Q between different simulations are minimized if we use appropriate $N_{\rm H\, \small{I}}$ cut-offs corresponding to a given baryon overdensity (Δ) using the $N_{\rm H\, \small{I}}~versus~\Delta$ relationship obtained from simulations. We study the effect of pressure broadening on ζ using a model with artificially boosted heating rates. However, for models with realistic thermal and ionization histories the effect of pressure broadening on ζ is subdominant compared to other local effects. We find the strong redshift evolution shown by ζ, mainly originating from the redshift evolution of thermal and ionization state of the IGM. We discuss the observational requirements for the detection of three-point correlation, specifically, in small intervals of configuration parameters and redshift.

High Temperature Treatment of Diamond Particles Toward Enhancement of Their Quantum Properties

Fluorescence of the negatively charged nitrogen-vacancy (NV-) center of diamond is sensitive to external electromagnetic fields, lattice strain, and temperature due to the unique triplet configuration of its spin states. Their use in particulate diamond allows for the possibility of localized sensing and magnetic-contrast-based differential imaging in complex environments with high fluorescent background. However, current methods of NV(-)production in diamond particles are accompanied by the formation of a large number of parasitic defects and lattice distortions resulting in deterioration of the NV(-)performance. Therefore, there are significant efforts to improve the quantum properties of diamond particles to advance the field. Recently it was shown that rapid thermal annealing (RTA) at temperatures much exceeding the standard temperatures used for NV(-)production can efficiently eliminate parasitic paramagnetic impurities and, as a result, by an order of magnitude improve the degree of hyperpolarization of(13)C via polarization transfer from optically polarized NV(-)centers in micron-sized particles. Here, we demonstrate that RTA also improves the maximum achievable magnetic modulation of NV(-)fluorescence in micron-sized diamond by about 4x over conventionally produced diamond particles endowed with NV-. This advancement can continue to bridge the pathway toward developing nano-sized diamond with improved qualities for quantum sensing and imaging.

NIR emitting platinum pincer complexes based on the N^N^C ligand containing {benz[4,5]imidazo[1,2-a]pyrazin} aromatic system; synthesis, characterization and photophysical study

In the present work we obtained a series of NIR luminescent platinum(II) complexes with a pincer N^N^C ligand based on the conjugated {benzoimidazo[1,2-a]pyrazine} system with the [Pt(N^N^C)L]n+ structural motif (L = phosphine, alkynyl or pyridine-type ligands). We have also synthesized two complexes with bidentate phosphines that demonstrate different types of coordination: 1) as chelating ligand (in case of 1,2-bis(diphenylphosphino)benzene), that led to de-coordination of pyridine ring of N^N^C ligand and formation of a [Pt(N^C)dppb]+ complex; 2) as a bridging ligand (in case of bis(diphenylphosphino)methane) between two {Pt(N^N^C)} fragments in a dimeric complex of type [{Pt(N^N^C)}2dppm]2+. The complexes obtained were fully characterized using spectroscopic methods, and their ground-state structures and photophysical properties were studied by DFT and TD DFT methods. According to the data obtained the aromatic {benzoimidazo[1,2-a]pyrazine} fragment plays a key role in the photophysics of this type of complexes and the triplet 3LC state located at the N^N^C ligand proved to be the only emissive state in all the complexes prepared. Unexpectedly variations in the nature of the ligands occupying the fourth coordination position in the square-planar structural motif, changes in the mode of the N^N^C ligand coordination and even the Pt-Pt bond formation did not result in significant variations of the emission profile. The photophysical behavior of these complexes has been analyzed using DFT calculations, which are in complete agreement with the experimental data and confirmed that the lowest relaxed triplet configuration responsible for the phosphorescence in the complexes studied is located at the N^N^C ligand.

Experimental study of the mechanical behaviour of a new extruded earth block masonry

The aim of this research is to investigate, through the Digital Image Correlation (DIC) technique, the mechanical performance of a new type of earth masonry, built with extruded blocks and characterized by dovetail horizontally staggered bed joints. The experimental program consists of two levels of investigations: (i) preliminary phase on components, (ii) compression, diagonal compression and combined shear-compression tests on 12 wallettes. Regarding the components, results showed that the mean compressive strength of the earth block was low (3.5 MPa) with respect to traditional bricks and similar to adobe blocks. The dovetail joints were effective in their joining role showing a rather good strength (2.4 MPa) when tested in triplet configuration. Regarding the wallettes, the DIC highlighted failure modes complying with the ones of a traditional masonry under shear, while it showed a “column behaviour” with vertical sliding under compressive tests. Fragile failures occurred during the diagonal compression test. DIC revealed to be a promising technique to recover the full-field strain and crack maps.

Photolysis of 5-Azido-3-Phenylisoxazole at Cryogenic Temperature: Formation and Direct Detection of a Nitrosoalkene.

To enhance the versatility of organic azides in organic synthesis, a better understanding of their photochemistry is required. Herein, the photoreactivity of azidoisoxazole 1 was characterized in cryogenic matrices with IR and UV-Vis absorption spectroscopy. The irradiation (λ = 254 nm) of azidoisoxazole 1 in an argon matrix at 13 K and in glassy 2-methyltetrahydrofuran (mTHF) at 77 K yielded nitrosoalkene 3. Density functional theory (DFT) and complete active space self-consistent field (CASSCF) calculations were used to aid the characterization of nitrosoalkene 3 and to support the proposed mechanism for its formation. It is likely that nitrosoalkene 3 is formed from the singlet excited state of azidoisoxazole 1 via a concerted mechanism or from cleavage of an intermediate singlet nitrene that does not undergo efficient intersystem crossing to its triplet configuration.

A Novel Coupling Structure for Inline Realization of Cross-Coupled Rectangular Waveguide Filters

This paper presents a new cross-coupling structure for introducing transmission zeros in waveguide filters with inline configuration. The cross-coupling is realized by an internal bypass metallic loop structure (wire), short-circuited to the filter top plate and passing through the waveguide cavities. Positive and negative cross-couplings are realized by only varying the length of the structure suitably. Full-wave electromagnetic (EM) simulations of the coupling structure are performed for extracting the coupling coefficient sign and value ( ${k}$ ). The relationship of the values of ${k}$ with the coupling structure dimensions is presented graphically. The loading effect of coupling structure on the resonance frequency of the waveguide cavities is also discussed, as well as the possibility of post-manufacturing tunability. The feasibility of the proposed coupling structure is demonstrated by the design of three test filters. Two filters verify the in-line design of a triplet configuration using the proposed coupling wire to introduce a transmission zero below or above the passband. These filters have been also manufactured and measured for an experimental validation of the new structure. The third filter demonstrates the use of the wire loop to create a negative coupling in a cross-coupled configuration. Power handling capability of this configuration has been also thoroughly analyzed by full-wave EM simulation.

Densest helical structures of hard spheres in narrow confinement: An analytic derivation

The emergence of helicity from the densest possible packings of equal-sized hard spheres in narrow cylindrical confinement can be understood in terms of a density maximization of repeating microconfigurations. At any cylinder-to-sphere diameter ratio D∈(1+3/2,2), a sphere can only be in contact with its nearest and second nearest neighbors along the vertical z-axis, and the densest possible helical structures are results of a minimized vertical separation between the first sphere and the third sphere for every consecutive triplet of spheres. By considering a density maximization of all microscopic triplets of mutually touching spheres, we show, by both analytical and numerical means, that the single helix at D∈(1+3/2,1+43/7) corresponds to a repetition of the same triplet configuration and that the double helix at D∈(1+43/7,2) corresponds to an alternation between two triplet configurations. The resulting analytic expressions for the positions of spheres in these helical structures could serve as a theoretical basis for developing novel chiral materials.

Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver

For nanostructured interfaces between open-shell molecules and metal surfaces that involve charge transfer upon adsorption, the investigation of molecular magnetic properties is an interesting yet difficult task, because in principle different magnetic configurations with distinct properties can be found. Here, we study the magnetic properties of CuPc-Ag and CoPc-Ag interfaces, which constitute interesting test cases because charge is transferred to the initially open-shell Pc molecules upon adsorption. Using hybrid density functional theory, we examine the stability of the various magnetic configurations occurring at these nanoscale interfaces, as well as for the corresponding gas-phase anions, and compare our findings to those of previous experimental studies. For CuPc-Ag, we identify a high-spin triplet configuration as the most likely configuration at the interface, whereas for CoPc-Ag a quenching of the total magnetic moment is found. Interestingly, such quenching is consistent with two distinctly different interfacial electronic configurations. These important differences in the magnetic properties of CuPc and CoPc on Ag are rationalized by variations in the interaction of their central metal atoms with the substrate. Our work facilitates a deeper understanding of the magnetic configuration and interlinked electronic-structure properties of molecule-metal interfaces. Furthermore, it highlights the necessity of an appropriate choice of methodology in tandem with a detailed evaluation of the different emerging magnetic properties.