Frontier Orbital Analysis Research Articles

Some Thiazolopyrimidine Derivatives: Synthesis, DFT, Cytotoxicity, and Modeling Pharmacokinetics Study

In this study, a pyrimidinethione candidate carrying pyrazole and thiophene scaffolds was produced using Biginelli cyclo-condensation reaction of pyrazole aldehyde with pentan-2,4-dione and thiourea. To create some heteroannulated compounds, thiazolopyrimidines, the former underwent cyclocondensation reactions with ethyl chloroacetate, 1,2-dibromoethane, chloroacetonitrile, and oxalyl chloride. For the purpose of determining the molecular geometry and frontier orbital analysis, DFT simulation was run. Compound 8 displayed the highest softness and lowest energy gap among DFT calculations. Besides, it has the highest electrophilicity index, demonstrating biological impacts. The compounds obtained were evaluated against cell lines of breast adenocarcinoma (MCF7) and hepatocellular carcinoma (HepG2) as antiproliferative agents. A molecular docking simulation was performed towards EGFR enzyme to demonstrate the rationality of our design and discover their binding modes. The modeling pharmacokinetics analysis showed their anticipated and desirable drug-likeness and bioavailability properties.

Synthesis and theoretical study of the stability and reactivity of some 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives using the density functional theory (DFT) method

The stability and reactivity of the five (5) 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives were studied using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) map and determination of the dual descriptor showed that nitrogen N13, sulfur S5 and carbons C19 and C21 are nucleophilic. They are therefore susceptible to electrophilic attack. The nitrogens N2, N3 and N14 are shared between electrophilic and nucleophilic sites. The study of the chemical reactivity of our compounds was carried out based on the analysis of molecular frontier orbitals (HOMO and LUMO), energy gap (ΔƐ), chemical hardness (η), electrophilicity (ω) and chemical softness (S). Compound 1 was found to be the most stable, the least reactive and electron-donating. This study also opens up a new way of synthesizing biologically active molecules by modulating the C19 carbon with inductive electroattractant groups. Keywords: Benzimidazole, Imidazole, DFT, ESP, reactivity, stability.

Synthesis, DFT Calculations, and Biological Studies of New 2-Cyano-3-(Naphthalene-1-yl) Acryloyl Amide Analogues as Anticancer Agents.

A set of novel naphthalene derivatives was synthesized via investment of the electrophilic reaction center of the easily obtainable starting substance, 2-cyano-3-(naphthalen-1-yl)acryloyl chloride (1), with various nitrogen nucleophiles and assessed as potential antitumor agents. The chemical structures of these derivatives were completely specified using several spectral and elemental analyses. The antiproliferative efficacy of the discovered compounds against the human cancer cell lines HepG2 and MCF-7 was investigated. Compounds 12b and 9 have more potent anticancer activity versus MCF-7 breast cancer. DFT calculations for the synthesized compounds were studied to determine molecular geometry, frontier orbital analysis, and molecular electrostatic potential. Compound 2 has the lowest energy gap, the highest softness, and the lowest hardness molecule. Also, the electrophilicity values of the studied molecules provide evidence for their biological effectiveness, as compound 9 had significant antiproliferative activity and a high value of electrophilicity (ω) (0.190 eV).

Synthesis and characterization of newly phthalocyanine molecules: Their enzyme inhibition and antioxidant properties, in silico and in vitro

Pcs exhibiting maximum absorption in the phototherapeutic window continue to shine as a beacon of hope in the treatment of cancer. In particular, they maintain skin sensitivity after treatment and can treat deep-seated tumors by stimulating them with broad-spectrum radiation. This makes them advantageous compared to their counterparts. In this study, Novel 1,2,3-triazole schiff base (5a), its methoxy homolog (5b), and their silicon complexes (SiPc-6a and SiPc-6b) were synthesized. Their proposed structures were confirmed by FT-IR, NMR, UV–vis and MS instrumental techniques. Compound (6b) showed inhibitory activity on amylase and glucosidase enzymes. Moreover, considering the glucosidase activity, compound (6b) (IC50, 22.4 ± 1.0 µM) was observed to be more effective than the standard compound (IC50, 186.1 ± 5.8 µM). Molecular docking studies showed that the synthesized compounds bind to the same enzymes with high affinity. The binding energy of SiPc-6a compound with α-amylase, α-glucosidase and tyrosinase enzymes are -10.28, -11.31 and -11.9 kcal/mol, respectively. And another compound, SiPc-6b, has a binding energy of -11.46, -10.11 and -10.27 kcal/mol with a-amylase, a-glucosidase and tyrosinase enzymes, respectively. Based on experimental results that support each other with binding energy values in quality and quantity indicating efficient binding, it is concluded that these compounds can be used in candidate drug discovery. Beside these, as a result of the studies, it was understood that all molecules have antioxidant activity. Additionally, molecular electrostatic potentials, frontier orbital analysis, natural bond orbital (NBO) properties of compounds calculated with DFT and TD-DFT methods and these properties associated with structural properties.

Computational screening of single-atom catalysts supported on Al12N12 nanocage for nitrogen reduction reaction

The electrochemical nitrogen reduction reaction (NRR) on TM@Al12N12(TM=Sc∼Cu, Mo, Ru∼Pd) nanocages are investigated by density functional theory (DFT) study. TM@Al12N12(TM=Cr, Co, Ni, Ru, Mo, Rh) are evaluated as potential candidate using N2 adsorption (ΔG(*N2)), protonation reactions in first step (ΔG(*N2-*NNH)) and final step (ΔG(*NH2-*NH3)). Among all the screened deposition systems, the NRR performance shows an increase over the pure Al12N12 nanocage and the first hydrogenation step (*N2-*NNH) is the potential determining step. The electronic effect and charge transfer of the system are analyzed by the density of states (DOS) and natural bond orbital (NBO) charge. The electron density difference and the frontier orbitals analysis reveal that the screened deposition nanocages exhibit a significantly improved activation of N2 compared to the pure Al12N12 nanocage. Especially, the Ru@Al12N12 has excellent reactivity for NRR with the limiting potential of −0.80 V via distal pathway.

Understanding mechanism conversion in hydrogen evolution reaction on PtSe2: Role of layer number explored by density functional theory

The emerging two-dimensional (2D) transition metal dichalcogenide PtSe2 is a promising catalyst for hydrogen evolution reactions (HER). In this study, we performed density functional theory (DFT) calculations to investigate the mechanism conversion of the HER over PtSe2 with respect to the changes in the number of layers of the catalyst. We found that the adsorption energy of hydrogen (ΔGH) changed with an increase in the number of 2D material layers, and the most significant change occurred when the number of layers was increased from one to two. Furthermore, we conducted dynamic calculations to reveal the mechanisms of the HER on the basal and Vse surfaces. Owing to the changes in ΔGH, the HER mechanism undergoes a conversion between Volmer–Heyrovsky and Volmer–Volmer'–Tafel mechanisms. Through frontier orbitals analysis, layer-stacking altered the bonding capability between hydrogen and PtSe2 surfaces by altering the electronic structure of the PtSe2 surface. This study demonstrates the synergistic effect of interlayer interactions on the HER over PtSe2 catalysts and can be helpful in stimulating innovative ideas for 2D material design.

Exploring odd-even sensitivity in m.OnO.m liquid crystal compounds: A comprehensive study using DFT analysis

In this article, a comprehensive investigation into a series of liquid crystalline compounds belonging to the α,ω-bis(4-alkylanilinebenzylidene-4′-oxy)alkane (m.OnO.m) family has been conducted to unravel their intricate molecular characteristics. The computational investigations employing DFT/B3LYP/6-311G(d,p) level delve into the odd–even effect, exploring how the presence of spacer units influences the structural, electronic, and vibrational properties of these compounds. Optimization analyses reveal the minimum energy configurations, offering valuable insights into spatial arrangements and symmetry. Visualization of molecular structures emphasizes a distinctive odd–even effect, with compounds exhibiting either U-shaped or Z-shaped configurations based on the parity of spacer units. Charge distribution maps further elucidate electronic intricacies, showcasing the interplay of charges among different atoms. Thermodynamic properties and frontier orbital analysis providing a nuanced understanding of the compounds behavior. NLO parameters exhibited a consistent odd–even effect. Potential Energy Distribution (PED), IR, and Raman spectra analysis, provided a detailed symphony of stretching, bending, and torsional motions. UV–Vis absorption spectra uncover distinctive electronic transitions within each compound. In essence, this research sheds light on the profound impact of spacer units, shaping the structural, electronic, and vibrational characteristics of the liquid crystalline compounds. The odd–even effect emerges as a central theme, weaving a captivating narrative of molecular dynamics within this intriguing class of materials.

On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study.

Recently, composite materials consisting of ionic liquids (ILs) and metal-organic frameworks (MOFs) have attracted a great deal of attention due to their fantastic properties. Many theoretical studies have been performed on their special structures and gas separation applications. Yet, the mechanism for the diffusion of ILs inside MOF channels still remains unclear. Here, the DFT calculations (e.g., rigid and relaxed potential energy surface, PES, scan) together with frontier orbital analysis, natural charge analysis, and energy decomposition analysis were performed to investigate the diffusion behavior of a typical IL, [C4mim][PF6], into the ZIF-8 SOD cage. The PES profiles indicate that it is quite difficult for the cation [C4min]+ to diffuse into the cage of ZIF-8 through the pristine pores because of the large imidazole steric hindrance, which results in a large energy barrier of ca. 40 kcal·mol-1 at the least. Interestingly, the PES reveals that a successful diffusion could be obtained by thermal contributions, which enlarge the pore size through swing effects at higher temperatures. For example, both [C4mim]+ and [PF6]- could easily diffuse through the channel of the ZIF-8 SOD cage when the pore size was increased to 6.9 Å. Subsequently, electronic structure analyses reveal that the main interactions between [PF6]- or [C4mim]+ and ZIF-8 are the steric repulsion interactions. Finally, the effects of the amounts of [C4mim][PF6] on the ZIF-8 structures were investigated, and the results show that two pairs of [C4mim][PF6] per SOD cage are the most stable in terms of the interaction between energies and structural changes. With these findings, we propose that the high-temperature technique could be employed during the synthesis of IL@MOF membranes, to enrich their family members and their industrial applications.

Interactions of Acetylene-Derived Thioester Collectors with Gold Surfaces: A First-Principles Study

The high reactivity of the acetylene group enables the formation of strong chemical bonds with active sites on mineral surfaces, thereby improving the flotation performance of gold minerals. This study utilized density functional theory (DFT) to analyze the quantum chemical parameters of structure, Mulliken population, and the frontier orbitals of a thioester collector containing an acetylene group, PDEC (prop-2-yn-1-yl diethylcarbamodithioate). PDEC was compared with analogous thioester collectors Z-200 and Al-DECDT. The interaction mechanism of PDEC on the Au(1 1 1) surface was simulated, followed by empirical validation through adsorption experiments. The findings indicate that the S atom of PDEC in the carbon–sulfur group exhibits shorter covalent bond lengths, and has reduced carbon–sulfur double bonds and Mulliken population, resulting in enhanced electron localization. This confers greater selectivity to PDEC during its adsorption on mineral surfaces. Frontier orbital analysis shows that the electrons of the acetylene group possess a notable electron-accepting capacity, significantly influencing the frontier orbital energy of PDEC and playing a pivotal role in the bonding interaction with mineral surfaces. Both the S atom in the carbon–sulfur group and its acetylene group establish stable adsorption structures with the A(111) surface in a single coordination mode. The adsorption energy sequence is PDEC > Al-DECDT > Z-200. Partial density of states demonstrates that the S 3p orbit of the carbon–sulfur group hybridizes with the Au 5d orbit, while the C 2p orbit of the acetylene group engages in weaker back-donation bonding with the Au 5d orbit. This is corroborated by the electron density difference and post-adsorption Mulliken population analyses, revealing that the S atom of the carbon–sulfur group in PDEC donates electrons to the Au atom, forming dominant positive coordination bonds, whereas the acetylene group accepts partial electrons from the Au atom, resulting in weaker back-donation bonds. The adsorption experiments align with the DFT adsorption energy results.

A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3-12).

We have performed a detailed MM and DFT investigation of neutral water clusters (H2O)n (n = 3-12). Our results show the trend of interaction energies in these clusters as a function of the size of the cluster. They show that the H-bond strength increases with cluster size and that the model of water is better described if two different partial charges are used on the hydrogen, depending on whether hydrogen is H-bonded or not. The average binding enthalpy change due to the formation of H-bonds between water molecules is found to be - 25.9kJmol-1 at B3LYP/aug-cc-pVDZ level of theory. We observe the formation of cyclic H-bonded networks through the analysis of frontier orbitals and IR vibrational frequencies spectra. For the water cluster with n = 11, we observe an unusual reduction of the bandgap indicative of a cyclic H-bonded network. Calculations were performed with the MMFF94 force field and the B3LYP method using various large basis sets. Molecular orbital diagrams and population analysis were done using standard tools in Gaussian.

Size-dependent reactivity of VnO+ (n = 1-9) clusters with ethane.

Cost-effective and readily accessible 3d transition metals (TMs) have been considered as promising candidates for alkane activation while 3d TMs especially the early TMs are usually not very reactive with light alkanes. In this study, the reactivity of Vn+ and VnO+ (n = 1-9) cluster cations towards ethane under thermal collision conditions has been investigated using mass spectrometry and density functional theory calculations. Among Vn+ (n = 1-9) clusters, only V3-5+ can react with C2H6 to generate dehydrogenation products and the reaction rate constants are below 10-13 cm3 molecule-1 s-1. In contrast, the reaction rate constants for all VnO+ (n = 1-9) with C2H6 significantly increase by about 2-4 orders of magnitude. Theoretical analysis evidences that the addition of ligand O affects the charge distribution of the metal centers, resulting in a significant increase in the cluster reactivity. The analysis of frontier orbitals indicates that the agostic interaction determines the size-dependent reactivity of VnO+ cluster cations. This study provides a novel approach for improving the reactivity of early 3d TMs.

Theoretical design of phosphorus-doped perylene derivatives as efficient singlet fission chromophores.

Singlet fission (SF) is considered as a promising strategy to overcome the Shockley-Queisser limit of single-junction solar cells. However, only a handful of chromophores were observed to undergo SF to date. To broaden the number of SF chromophores, we designed a series of phosphorus-doped perylenes based on the diradical character strategy and examined their SF feasibility using theoretical calculations. By analysis of frontier orbitals, diradical character and aromaticity, SF-capable candidates were prescreened. These analyses reveal that the diradical character of perylene is effectively enhanced by P-doping at bay- and peri-positions of perylene, making SF more thermodynamically feasible. However, the diradical character remains nearly unchanged when P atoms are doped at ortho-positions because the spin center cannot be stabilized, leading to a more endothermic SF. This study shows how SF-related energies and diradical character of SF chromophores are altered by P doping, and extends the SF-capable molecular library.

The inhibition effect and mechanism of typical hydrocolloids on the formation of heterocyclic amines: A study based on quantum chemical computation analysis

Hydrocolloids, as thickeners, have been receiving increasing attention from researchers. Although they exhibit significant free radical quenching abilities, which demonstrate potential heterocyclic amines (HAs) inhibitory capabilities by blocking the free radical pathway, the inhibitory effect and mechanism are still unclear. This study investigated the effects of three typical hydrocolloids (alginic acid, chitosan, and carrageenan) on both free and bound HAs in fried meatballs, along with their mechanisms of free radical quenching using density functional theory. The result showed that all three hydrocolloids can effectively inhibit the generation of HAs. The maximum inhibition rate reached 33.33% for free HAs and 23.18% for bound HAs. Phenylacetaldehyde, glyoxal and methyl glyoxal, were significantly inhibited, indicating that hydrocolloids alleviated the production of HAs by inhibiting the generation of intermediates. At moment, three hydrocolloids effectively inhibited the generation of total free radicals. Frontier orbital and density functional theory analysis revealed that carrageenan had the lowest HOMO-LUMO energy gaps, ionization potential, highest nucleophilic index, chemical potential, and was more likely to react with free radicals. The results of this study indicate that three hydrocolloids can effectively inhibit HAs and provide theoretical support for their applications in food processing and safety.

Alkali metal hydroxide-catalyzed mechanisms of Csp-H silylation of alkynes: a DFT investigation.

Mechanisms for the Csp-H silylation between prop-2-yn-1-ylcyclohexane and triethylsilane, catalyzed by MOH/MH (M = Na or K), were investigated at the M06-L-D3/ma-def2-TZVP level. The SMD model was applied to simulate the solvent effect of 1,2-dimethoxyethane (DME). Computational results suggested that the Csp-H activation of prop-2-yn-1-ylcyclohexane could be achieved by MOH to generate R-CC-M compounds, which continued to react with triethylsilane to yield the final product: (3-cyclohexylprop-1-yn-1-yl) triethylsilane. Moreover, analysis of the Gibbs free energy surface of the three reactions suggested that a path with the participation of LiOH had the highest energy barrier, which was consistent with experimental results showing that only a small amount of product had been formed. The obtained KH could interact readily with the H2O molecule with a much lower energy barrier (0.6 kcal mol-1) than that using the path with prop-2-yn-1-ylcyclohexane. Furthermore, compared to MOH, MH could catalyze the reaction with lower energy barriers, and the reactions became exothermic, thereby benefiting the reaction. Finally, the mechanism for obtaining the byproduct (prop-1-yn-1-ylcyclohexane) was posited: it had a higher energy barrier than the path to yield the main product. Frontier orbital, noncovalent interactions (NCI), Fukui function and dual descriptor analyses could be used to analyze the structure and reveal the reaction substances.

Understanding and tuning the electronic structure of pentalenides.

Here we report the first example of systematic tuning of the electronic properties of dianionic pentalenides through a straightforward synthetic protocol which allows the controlled variation of substituents in the 1,3,4,6-positions to produce nine new compounds, representing the largest pentalenide study to date. Both electron-withdrawing as well as electron-donating aromatics have been incorporated to achieve different polarisations of the bicyclic 10π aromatic core as indicated by characteristic 1H and 13C NMR shifts and evaluated by DFT calculations including nucleus-independent chemical shift (NICS) scans, anisotropy of the induced current density (ACID) calculations, and natural bond orbital (NBO) charge distribution analysis. The introduction of methyl substituents to the pentalenide core required positional control in the dihydropentalene precursor to avoid exocyclic deprotonation during the metalation. Frontier orbital analyses showed arylated pentalenides to be slightly weaker donors but much better acceptor ligands than unsubstituted pentalenide. The coordination chemistry potential of our new ligands has been exemplified by the straightforward synthesis of a polarised anti-dirhodium(i) complex.

Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles

Considering the spread of the COVID-19 pandemic, finding new drugs along with the development of effective drug delivery methods can help in the treatment of this disease. For this reason, in this research work, the possibility of drug-delivery of Favipiravir (FP), one of the drugs approved in the treatment of COVID-19, by pristine chitosan (Chit) nanoparticles (NP), and functionalized chitosan nanoparticles with N-acylate, N-methyl, O-acetyl, and Oxazoline functional groups was studied using quantum mechanical DFT methods at B3LYP-D3(BJ)/6-311 + g(d,p) theoretical level in water medium. The QTAIM, NBO, DOS, frontier orbital, conceptual-DFT indices, and non-covalent interaction analysis were further implemented to investigate the possible interactions between FP and Chit NPs. The results show that the adsorption of FP on Chit NPs is done through the creation of hydrogen bonds, and the highest absorption energy of − 18.15 kcal/mol between pristine chitosan and FP. In the case of all functionalized Chit NPs, a decrease in the absorption energy is observed, which is more noticeable in the case of N-acylated and O-acetyl functionalize Chit NPs, and indicates the weakening of the van der Waals interactions for these cases. Considering the compatibility of Chit NPs with the human body and their non-toxicity, as well as the fact that factors such as pH, solubility, the ionic strength, and so on can be adjusted to control the release rate using the functionalized Chit NPs, it seems that the results of this work can be a comprehensive guide to design the drug delivery methods of FP drug using Chit NPs, to reduce the symptoms of COVID-19 disease.

Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study

Density functional theory (DFT) calculations were carried out to evaluate the interaction between a Cd atom and silver clusters supported on functionalized and non-functionalized carbon dots (Cdots) surfaces modeled by coronene. The stability and electronic structure is systematically studied through energy, density of states and frontier orbitals analysis in order to establish the changes in the electronic structure and the feasibility of Cd adsorption. Additionally, a bonding investigation is also performed with the aim to determine if the Cd-Ag bond occurs and to verify if after this process the silver clusters remain anchored on Cdots surfaces. This study was also complemented through the calculation of chemical descriptors that allow inferring the electron affinity of the systems. Moreover, sensitivity parameters were evaluated with the aim to characterize the capabilities of the composite silver and Cdots structures for their application on the detection of Cd.

A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells

AbstractIn this study, we have developed a series of eight non‐fullerene acceptors, constituting A‐D‐A type small molecules named (SS1–SS8) to enlighten the open‐circuit voltage (Voc) and the efficacy of pre‐existed SR (reference) molecule. Density functional theory has been adopted to computationally assess the optoelectronic features of fabricated molecules with the B3LYP/6‐31G (d, p) level of theory. Several factors like charge transfer, light absorption, binding energy, dipole moment, and reorganization energy are studied. The frontier orbitals analysis revealed that all the newly developed molecules have less bandgap (ranging from 1.97 to 2.22 eV) than SR (2.23 eV). Similarly, these newly engineered molecules also revealed better light absorption by screening remarkable redshift from 676.23 to 789.28 nm than SR (673.83 nm) in chloroform. These molecules have remarkably reduced excitation energy ranging from 1.71 to 1.83 eV than SR 1.84 eV. The exclusive CT analysis is carried out via J61:SS8 complex because of the higher Voc of SS8 (acceptor). Additionally, SS8 has shown the least energy loss, making it a strong contender to be used to develop improved OSCs. Because of the exceptionally improved characteristics, these newly engineered molecules (especially SS8) can be considered potential aspirants for fabricating proficient OSCs.

Heteroditopic NHC Ligand Supported Manganese(I) Complexes: Synthesis, Characterization, and Activity as Non-bifunctional Phosphine-Free Catalyst for the α-Alkylation of Nitriles.

In the present work, several manganese(I) complexes of chelating heteroditopic ligands Mn1-3, featuring ImNHC (imidazol-2-ylidene) connected to a 1,2,3-triazole-N or tzNHC (1,2,3-triazol-5-ylidene) donors via a methylene spacer, with possible modifications at the triazole backbone have been synthesized and completely characterized. Notably, the CO stretching frequencies, electrochemical analysis, and frontier orbital analysis certainly suggest that the chelating ImNHC-tzNHC ligands have stronger donation capabilities than the related ImNHC-Ntz ligand in the synthesized complexes. Moreover, these well-defined phosphine-free Mn(I)-NHC complexes have been found to be effective non-bifunctional catalysts for the α-alkylation of nitriles using alcohols and importantly, the catalyst Mn1 containing ImNHC connected to a weaker triazole-N donor displayed higher activity compared to Mn2/Mn3 containing an unsymmetrical bis-carbene donors (ImNHC and tzNHC). A wide range of aryl nitriles were coupled with diverse (hetero)aromatic as well as aliphatic alcohols to get the corresponding products in good to excellent yields (32 examples, up to 95 % yield). The detailed mechanistic studies including deuterium labelling experiments reveal that the reaction follows a Borrowing Hydrogen pathway.

Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation

Abstract The present study investigates the physicochemical and biological properties of a novel inorganic-organic hybrid material called (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate (RSDPN). This material was synthesized under mild conditions and crystallized to the monoclinic system with space group P21/c. The organic portion of the structure forms bifurcated N–H⋯O and weak C–H⋯O hydrogen bonds with the nitrate anions, resulting in wavy layers parallel to the (100) plane. The integration of organic and inorganic elements in the RSDPN compound is evident through infrared absorption spectroscopy. In order to comprehensively examine the structural, electrical, and biological properties, a DFT approach was employed. Various analysis techniques such as Hirshfeld surfaces analysis (HS), Atoms-In-Molecules (AIM), Reduced Density Gradient (RDG), and Electron Localized Function (ELF) were utilized to visualize and quantify the intermolecular interactions and types of hydrogen bonds that contribute to the stability and cohesion of the structure. The title compound exhibits remarkable stability and strong electrophilic activity, both of which are common characteristics in physiologically active compounds, as indicated by frontier orbital analysis. Thermal examination revealed a two-stage breakdown process where the substance ignites, producing volatile fumes and a dark carbonaceous residue. Molecular docking analysis suggests that RSDPN inhibitors hold potential for the treatment of Parkinson’s, Schizophrenia, and Alzheimer’s disease. Overall, this study provides a detailed experimental and theoretical investigation of the RSDPN compound, shedding light on its physicochemical and biological properties, and highlighting its potential applications in the field of therapeutic intervention for neurodegenerative disorders.