Orbital Transfer Research Articles

Dynamics and control for spacecraft tracking a displaced orbit around an asteroid exploiting solar sail

This study investigates the displaced orbit around a near-Earth asteroid for spacecraft achieved via a realistic solar sail with a performance based on the existing technology in a low distance. Using the realistic solar sail to achieve the displaced orbit with a short displaced distance is more difficult compared with using a traditional thruster under two main limitations: The force limitation and the position limitation. Firstly, the solar radiation pressure (SRP) force generated by the solar sail is limited by the solar sail’s property and the sunlight direction. Therefore, the feasibility of maintaining a displaced orbit at an equilibrium point around the asteroid at a low distance using a solar sail with realistic performance is investigated analytically. The results demonstrate that the equilibrium point of the displaced orbit can be achieved. Secondly, the usage of the solar sail is also limited by the position of the spacecraft. The SRP force cannot be generated in the eclipse region wherein sunlight is absent; specifically, in a displaced orbit with a low displaced distance, the position limitation is more notable. To address this challenge, spacecraft dynamics and control using a solar sail are investigated to achieve the displaced orbit, and a method of orbit transfer outside the eclipse region is proposed. Numerical simulations reveal that the spacecraft can maintain the displaced orbit using the solar sail without entering the eclipse region. Moreover, spacecraft can achieve orbit transfer between two equilibrium points without entering the eclipse region by using the solar sail. The impact of non-spherical shape of the primary asteroid is also investigated. Results show that the proposed method can maintain a displaced orbit with errors from the reference state less than 10 % during a limited time span when the primary asteroid has a non-spherical shape.

A multi-satellite survey scheme for addressing open questions on the Earth’s outer radiation belt dynamics

The Earth’s outer radiation belt is highly dynamic, containing relativistic electron fluxes that can increase by several orders of magnitude during magnetospheric disturbances. This greatly increases the likelihood of spacecraft malfunction or failure and significantly influences the solar-terrestrial system’s energy and mass coupling, highlighting the importance of fully understanding the mechanisms governing these dynamics from both theoretical and practical perspectives. Although many theories have been proposed, further research is essential to quantify the specific contributions of different dynamic mechanisms for improving space weather forecasting. To address this, observations of the outer radiation belt with high spatial–temporal resolution to distinguish the spatial and temporal variations are essential. We introduce a 10-CubeSat constellation survey scheme in the geosynchronous transfer orbit (GTO) to achieve this required observation. Three baseline instruments are proposed to be employed: the high energy electron detector (HEED), the search coil wave detector (SCWD), and the magnetometer (MAG). Two groups of physical processes will be investigated: wave-particle interactions involving charged particles interacting with whistler-mode waves, electromagnetic ion cyclotron (EMIC) waves, and ultra-low frequency (ULF) waves; and radial transport encompassing shock-induced injections, substorm injections, storm convection and magnetopause shadowing. The performance parameters of instruments and platform of the constellation are presented. Additionally, aligned with the concept of constellation survey, we outline the COSPAR-coordinated space program, COnstellation of Radiation BElt Survey (CORBES), which will provide a crucial scientific contribution in the absence of the Van Allen Probes. The program’s excellent observational capability enables a comprehensive understanding of the underlying physical mechanisms governing the outer radiation belt dynamics and improved space weather forecasting.

Probabilistic assessment of disposal orbit lifetime for CubeSat rideshares on resonant decaying geosynchronous transfer orbits

Recent years have seen an increase in CubeSat missions on rideshares to geosynchronous orbit. The typical practice for these missions is to deploy the CubeSat on a geosynchronous transfer orbit (GTO) which results in a perigee altitude that is low enough that atmospheric drag will cause the apogee altitude to decay and eventual reentry. However, for GTOs, demonstrating compliance with limits on orbital lifetime in orbital debris mitigation guidelines is not straightforward due to a solar resonance phenomenon that exists which can cause high variability of the orbital lifetime of the satellite. This paper presents a procedure for determining the likelihood that orbital lifetime of a rideshare CubeSat on a resonant GTO will have an orbital lifetime below a 25-year and 5-year limit. The procedure uses a Monte Carlo analysis in which uncertain parameters are randomly varied, including the launch time/initial RAAN and the drag coefficient. The Aerospace precision propagation tool TRACE is used with a high-fidelity force model to enable precision integration through the atmosphere at perigee. It is shown in the study that there is a systematic variation in likelihood of staying below a 25- and 5-year orbital lifetime limit and that drag enhancement devices may be needed to meet the 5-year limit for CubeSat rideshares. The study also presents findings on a solar radiation pressure induced resonance that was observed for high area-to-mass ratios which suggests that there can be a diminishing return when increasing the area of a drag enhancement device to quicken deorbit.

Swarm-to-swarm orbital pursuit method under delta-v maneuver for space pursuit-evasion

This paper investigates the orbital pursuit strategy for spacecraft swarms, where both pursuers and evaders possess limited delta-v maneuvering capabilities. Given that swarms can consist of numerous members, ranging from dozens to thousands, the swarm-to-swarm problem has significant coupling effects that cannot be solved by merely superimposing one-to-one or few-to-few problems. Otherwise, one would cause a dimension explosion in decision-making space. To avoid this issue, the swarm orbital pursuit problem is divided into two coupled problems: swarm target allocation and orbital maneuver. First, considering the relative orbit state between pursuers and evaders and estimated orbital maneuver costs of pursuit, the swarm target allocation problem is formulated into three coupled sub-problems, i.e., target allocation order, target allocation for sub-swarms, and target allocation for individuals. These sub-problems are solved by the presented double-layer contract net protocol algorithm to maximize task completion efficiency. Then, the orbital maneuver problem is decomposed into two coupled problems to maximize pursuit benefits, i.e., long-range rendezvous, and close-distance game maneuvers. For the long-range rendezvous, the optimal Lambert algorithm is developed to efficiently obtain the discrete optimal pursuit time and corresponding orbital transfer maneuver. To address close-distance games more proficiently, a hybrid orbital maneuver algorithm, combining the proximal policy optimization and the Lambert algorithm is proposed. Finally, comparison simulations verified the effectiveness and superiority of the proposed method.

Optimal multi-segment trajectory of solar sail with analytical approximation

This paper focuses on the optimization of two-dimensional transfer trajectories for solar sails using analytical approximation and modified analytical approximation methods. Instead of assuming circular orbits [29-31,37], the proposed approach allows for the analysis of solar sails launched from general heliocentric elliptical orbits. By employing linear perturbation theory, analytical propelled trajectories with fixed pitch angles are derived, where the perturbation coefficient serves as the reference lightness coefficient. To obtain the optimal transfer orbit between general heliocentric elliptical orbits, the analytical segments corresponding to different pitch angles are spliced together. A nonlinear optimization algorithm is then utilized to optimize the multi-segment trajectory, aiming to achieve the optimal performance index while satisfying boundary and intermediate constraints. Remarkably, this method requires the optimization of only the pitch angle for each segment, resulting in a small number of optimization variables and significantly improved efficiency in transfer orbit optimization. Additionally, the analytical approximation approach offers substantial time savings compared to numerical integration, particularly when repeated calculations are involved. Furthermore, the modified approximate trajectory exhibits high accuracy, with the optimal analytical transfer trajectory closely approximating the optimal actual trajectory acquired through the shooting method. This paper extensively validates and analyzes the precision of the proposed analytical transfer orbit through numerical verification. Additionally, when contrasted with actual transfer orbit, the suggested analytical approach can significantly decrease the computation time for multi-object challenges by a minimum of 80%. This makes the proposed method highly suitable for rapid design of optimal transfer orbits in multi-target mission scenarios for solar sail-based probes.

Computational insights into the underlying mechanism of zinc ion-specificity of the fluorescent probe, BDA-1

Ion specificity is crucial for developing fluorescence probes. Using a recently reported optical sensor (BDA-1) of Zn2+ as a representative, we carried out extensive quantum chemical calculations on its photophysical properties using density function theory. According to the calculated optimized geometries, excitation energies and transition oscillator strengths, the weak fluorescence of BDA-1 observed in experiments is attributed to the suppression of fluorescence emission by efficient internal conversion, rather than the previously proposed photoinduced electron transfer (PET) mechanism. With the addition of Zn2+ or Cd2+ ions, the tetradentate chelates [M:BDA-1-H+]+ (M=Zn, Cd) are produced. According to frontier molecular orbital and interfragment charge transfer analyses of these complexes, PET is preferentially confirmed to occur upon photo-excitation. Notably, as one coordination bond in the excited [Cd:BDA-1-H+]+ complex is significantly weakened in comparison to that of [Zn:BDA-1-H+]+, their molecular orbital compositions in the S1 state are completely different. As a result, absorption and radiation transitions of [Zn:BDA-1-H+]+ both have considerable oscillator strength, while fluorescence radiation from the excited [Cd:BDA-1-H+]+ is doubly suppressed. This difference causes that the fluorescence intensity of BDA-1 is sensitive to the addition of metal ions, and exhibits the zinc ion-specificity.

A holistic approach for efficient greener in-space propulsion

This paper presents a comprehensive framework for designing in-space propulsion systems, integrating four criteria: global propulsive performance, environmental impact, cost efficiency, and architectural reliability. The study focuses on the emerging class of Orbital Transfer Vehicles to illustrate the application of this method. By examining the synergistic potential of OTVs and greener propellants, the paper addresses different mission scenarios, including LEO, GEO, and lunar missions, with both scientific and commercial objectives. The proposed framework aims to go beyond traditional cost-centric approaches, offering a more complete evaluation method for early design phases. A case study comparing three liquid bipropellant options, pressure-fed MON-3/MMH, 98%-HTP/RP-1, and self-pressurizing N2O/Ethane, demonstrates the utility of the tool. Findings suggest that scientific missions benefit most from 98%-HTP/RP-1, while traditional propellants remain preferable for cost-driven commercial missions to GEO and the Moon, though greener alternatives are competitive for less demanding LEO missions. This innovative framework aims to guide the selection of propulsion systems to achieve greener space missions, aligning traditional performance figures with environmental responsibility.

Three-Dimensional Guidance Laws for Spacecraft Propelled by a SWIFT Propulsion System

This paper discusses the optimal control law, in a three-dimensional (3D) heliocentric orbit transfer, of a spacecraft whose primary propulsion system is a Solar Wind Ion Focusing Thruster (SWIFT). A SWIFT is an interesting concept of a propellantless thruster, proposed ten years ago by Gemmer and Mazzoleni, which deflects, collects, and accelerates the charged particles of solar wind to generate thrust in the interplanetary space. To this end, the SWIFT uses a large conical structure made of thin metallic wires, which is positively charged with the aid of an electron gun. In this sense, a SWIFT can be considered as a sort of evolution of the Janhunen’s E-Sail, which also uses a (nominally flat) mesh of electrically charged tethers to deflect the solar wind stream. In the recent literature, the optimal performance of a SWIFT-based vehicle has been studied by assuming a coplanar orbit transfer and a two-dimensional scenario. The mathematical model proposed in this paper extends that result by discussing the optimal guidance laws in the general context of a 3D heliocentric transfer. In this regard, a number of different forms of the spacecraft state vectors are considered. The validity of the obtained optimal control law is tested in a simplified Earth–Venus and Earth–Mars transfer by comparing the simulation results with the literature data in terms of minimum flight time.

Low-Energy Transfers to Lunar Distant Retrograde Orbits from Geostationary Transfer Orbits

This study focuses on the low-energy transfers to lunar distant retrograde orbits (DROs) from geostationary transfer orbits (GTOs) in the bicircular-restricted sun–Earth–moon four-body problem. The low-energy transfer is essential for low-cost small satellites reaching out to the Moon, and the departure from GTO allows more rideshare opportunities. We first created several large-scale databases of trajectory segments, such as GTO to apogee in the weak-stability area, apogee to perilune, and DRO to perilune. Then, millions of GTO–DRO transfer trajectories with double powered lunar flybys (PLFs) and weak stability boundary (WSB) ballistic transfer were constructed through trajectory patching. The key flight information, such as the ΔV–time-of-flight Pareto fronts, launch windows, and the flight mode via WSB ballistic transfer, is obtained from feasible solutions. Results show that low-energy GTO–DRO transfers can be achieved by exploiting PLFs and WSB ballistic arcs, which suggests potential applications in the cislunar space.

Методика балістичного планування місій низькоорбітального сервісного обслугову-вання з малою постійною тягою рушійних систем

The current stage of space exploration is characterized by an increased interest in the development, deployment, and operation of low-orbit satellite constellations (LOSC) for Earth and near-Earth space remote sensing for military and civilian purposes and for global and regional satellite communications. Reusable space launch vehicles have significantly reduced the orbital injection cost. As a result, satellite operators are developing and deploying large-scale LOSCs of various orbital structures with a large number of spacecraft. According to current estimates, more than 70% of all the operating satellites operate in low-Earth orbits (LEOs) at altitudes between 160 km and 2,000 km. Since LEO satellites are generally much cheaper than satellites in geostationary orbits, the possibility of their on-orbit servicing (OOS) has not been the focus of research. However, the use of LEO OOS has prospects for growth. Techniques for ballistic planning of LEO OOS missions have been and are being developed. The disadvantages of approximate techniques include the use of simplified flight dynamics models. Most of the existing exact techniques are based on the use of full mathematical models of flight dynamics and the shooting method to solve the boundary value problem of an orbit transfer. Using the shooting method requires a sufficiently accurate initial guess, which is difficult to determine. To obtain a second approximation, use is mainly made of optimization methods, which do not always find a global minimum. In this regard, there is a need to develop new techniques that would be free from the above disadvantages. The goal of the article is to develop a ballistic planning technique for low-orbit servicing missions with low constant thrust propulsion systems. The technique includes the identification of LEO areas promising for OOS, a mathematical model of the dynamics of perturbed OOS orbit transfers in modified equinoctial orbital elements, and a solution algorithm for the boundary value problem of determining the control parameters of perturbed OOS low-orbit transfers. The problem is solved using methods of statistical analysis, flight dynamics, shooting, genetic optimization, and mathematical simulation. The novelty lies in the identification of LEO areas promising for OOS and the development of a mathematical model of orbit transfer dynamics in modified equinoctial orbital elements and a solution algorithm for determining the control parameters of perturbed OOS low-orbit transfers. The results of the work may be used in the justification and planning of LEO OOS missions and the formulation of requirements for LEO OSS mission propulsion systems.

Ab initio investigation on the mechanism of SO2 activation by P/B intermolecular frustrated Lewis pairs.

In silico study investigates the activation of sulfur dioxide by newly designed frustrated Lewis pairs, i.e., [P(tBu)3…B(C2NBSHF2)3], where the Lewis acid part is a super Lewis acid. The activation process involves the making of P-S and B-O bonds, leading to the formation of an FLP-SO2 adduct. The calculated results demonstrate that the activation of SO2 by the FLP is almost barrierless and exothermic. Exploration of the impact of the solvent environment on the feasibility and energetics of the reaction has been investigated. The exothermicity is increasing in nonpolar solvents. This study focuses on understanding the electronic activity of SO2 activation by FLP with the help of the Minnesota 06 functional, M06-2X (global hybrid functional with 54% HF exchange) along with Pople's basis set, 6-311G (d, p). Principal interacting orbital and extended transition state-natural orbitals for chemical valence studies, giving impactful insight into the favorable orbital interaction and electron transfer in this reaction. Furthermore, useful CDFT descriptors such as reaction force constant and reaction electronic flux profiles along the intrinsic reaction coordinate give insights into the synchronicity and total electronic activity of the reaction.

Navigation performance analysis of Earth–Moon spacecraft using GNSS, INS, and star tracker

Global Navigation Satellite System (GNSS) can provide an approach for spacecraft autonomous navigation in earth–moon space to make up for the insufficiency of earth-based tracking, telemetry, and control systems. However, its weak power and poor observation geometry near the moon causes new problems. After the GNSS signal characteristics and satellite visibility were evaluated in Phasing Orbit and Lunar Transfer Orbit, we proposed an adaptive Kalman filter based on the Carrier-to-Noise ratio (C/N0) and innovation vector to weaken the influence of GNSS accuracy attenuation as much as possible. The experimental results show that the spacecraft position and velocity accuracy are better than 10 m and 0.1 m/s near the Earth, and better than 50 m and approximately 0.2 m/s near the moon use GNSS with the proposed adaptive algorithms. Additionally, because of the deterioration of navigation performance based on the orbit filter during orbital maneuvering, we used accelerometer data to compensate for the dynamic model to maintain navigation performance. The results of the experiment provide a reference for subsequent studies.

Influence of Donor Skeleton on Intramolecular Electron Transfer Amount for Efficient Perovskite Solar Cells

AbstractThe passivation of the defects derived from rapid‐crystallization with electron‐donating molecules is always a prerequisite to obtain desirable perovskite films for efficient and stable solar cells, thus, the in‐depth understanding on the correlations between molecular structure and passivation capacity is of great importance for screening passivators. Here, we introduce the double‐ended amide molecule into perovskite precursor solution to modulate crystallization process and passivate defects. By regulating the intermediate bridging skeletons with alkyl, alkenyl and benzene groups, the results show the passivation strength highly depends on the spin‐state electronic structure that serves as an intrinsic descriptor to determine the intramolecular charge distribution by controlling orbital electron transfer from the donor segment to acceptor segment. Upon careful optimization, the benzene‐bridged amide molecule demonstrates superior efficacy on improving perovskite film quality. As a physical proof‐of‐concept, the carbon‐based, all‐inorganic CsPbI2Br solar cell delivers a significantly increased efficiency of 15.51 % with a remarkably improved stability. Based on the same principle, a champion efficiency of 24.20 % is further obtained on the inverted (Cs0.05MA0.05FA0.9)Pb(I0.93Br0.07)3 solar cell. These findings provide new fundamental insights into the influence of spin‐state modulation on effective perovskite solar cells.

Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis.

In this article, we introduce the occupied-virtual orbitals for chemical valence (OVOCV). The OVOCVs can replace or complement the closely related idea of the natural orbitals for chemical valence (NOCV). The input is a difference density matrix connecting any initial single determinant to any final determinant, at a given molecular geometry, and a given one-particle basis. This arises in problems such as orbital rearrangement or charge transfer (CT) in energy decomposition analysis (EDA). The OVOCVs block-diagonalize the density difference operator into 2 × 2 blocks, which are spanned by one level that is filled in the initial state (the occupied OVOCV) and one that is empty (the virtual OVOCV). By contrast, the NOCVs fully diagonalize the density difference matrix and therefore are orbitals with mixed occupied-virtual character. Use of the OVOCVs makes it much easier to identify the donor and acceptor orbitals. We also introduce two different types of EDA methods with the OVOCVs and, most importantly, a charge decomposition analysis method that fixes the unreasonably large CT amount obtained directly from NOCV analysis. The square of the CT amount associated with each NOCV pair emerges as the appropriate value from the OVOCV analysis. When connecting the same initial and final states, this value is identical to the CT amount obtained from the independent absolutely localized molecular orbital (ALMO) complementary occupied-virtual orbital pair (COVP) analysis. The total, summed over all pairs, is also exactly the same as the independently suggested excitation number, as proved herein. Several examples are presented to compare NOCVs and OVOCVs: stretched H2+, a strong halogen bond between tetramethylthiourea and iodine, coordination of ethene in Zeise's salt, and binding in the Cp3La···C≡NCy complex.

Influence of Donor Skeleton on Intramolecular Electron Transfer Amount for Efficient Perovskite Solar Cells.

The passivation of the defects derived from rapid-crystallization with electron-donating molecules is always a prerequisite to obtain desirable perovskite films for efficient and stable solar cells, thus, the in-depth understanding on the correlations between molecular structure and passivation capacity is of great importance for screening passivators. Here, we introduce the double-ended amide molecule into perovskite precursor solution to modulate crystallization process and passivate defects. By regulating the intermediate bridging skeletons with alkyl, alkenyl and benzene groups, the results show the passivation strength highly depends on the spin-state electronic structure that serves as an intrinsic descriptor to determine the intramolecular charge distribution by controlling orbital electron transfer from the donor segment to acceptor segment. Upon careful optimization, the benzene-bridged amide molecule demonstrates superior efficacy on improving perovskite film quality. As a physical proof-of-concept, the carbon-based, all-inorganic CsPbI2Br solar cell delivers a significantly increased efficiency of 15.51 % with a remarkably improved stability. Based on the same principle, a champion efficiency of 24.20 % is further obtained on the inverted (Cs0.05MA0.05FA0.9)Pb(I0.93Br0.07)3 solar cell. These findings provide new fundamental insights into the influence of spin-state modulation on effective perovskite solar cells.

Design of a Cislunar space navigation constellation based on special long-period orbits

This paper proposes a method for designing a navigation constellation in the Cislunar space. Firstly, the dynamic characteristics of the Cislunar space were analyzed. Northern Halo orbits and southern Halo orbits around L1 and L2 libration point are designed. Then, based on the invariant manifold theory, the homoclinic low-energy transfer trajectories of L1 Halo orbits and the low-energy heteroclinic transfer trajectories between L1 and L2 Halo orbits are provided respectively. Afterthat, two types of special long-period orbits are attained for the constellation design. Based on the geometric dilution of precision and the minimum number of visible satellites, design requirements for two parts are given. Next, two navigation constellation configurations are proposed. Lastly, simulations are conducted on the performance of two constellation configurations with different number of satellites. Compared to constellations in one orbit, constellations that configured in two orbits require fewer satellites to meet the design requirements. In different lunar transfer orbits, the performance of the dual orbit constellation was validated.

Optimal Impulsive Orbit Transfers from Gateway to Low Lunar Orbit

Optimal Impulsive Orbit Transfers from Gateway to Low Lunar Orbit

GEO satellite on-orbit refueling and debris removal hybrid mission planning under uncertainty

This article proposes two optimization models to solve the multi-satellite on-orbit hybrid service mission planning problem under uncertainty. During the process of on-orbit refueling and debris removal, two categories of uncertainties are taken into account. These uncertainties have an impact on the mass of the service satellite as well as its fuel consumption during the orbit transfer. The two-stage orbit transfer strategy is given to save fuel for maneuvering, which also determines the directed graph between target orbits of satellites or debris. The stochastic expectation model is to get the service sequence with the optimal average benefit, while the robust model considers the worst situation and gives the optimal minimum benefit. Simulations of GEO satellites in orbit are conducted to demonstrate the impact of various models on handling uncertain tasks.

Pure and doped graphene as a suitable material for the detection of hazardous gases

The need for highly sensitive toxic gas sensors is significant, and achieving this sensitivity is possible. Researchers have utilized density functional theory (DFT) computations to examine adsorption of different gas molecules (COX2, where X is F, Cl, or Br) over Au-doped and pristine graphene. This investigation aims to determine possibility of employing Au-doped graphene as a basis for gas sensors. Multiple adsorption positions and orientations were examined for each gas molecule. The configuration that exhibited the highest stability was identified, and adsorption energy (Eads) values, considering van der Waals (vdW) interactions, have been computed using NCI analyses. In addition, the electronic properties, including LUMOHOMO orbital density and charge transfer, were analyzed to acquire a deeper understanding of process by which adsorption occurs. Findings indicated that gas molecules under investigation exhibited weak adsorption on pristine graphene, with low Eads values. In contrast, Eads values of every gas molecule on Au-doped graphene displayed varying degrees of increase. Notably, COX2 exhibited a high sensitivity to Au-doped graphene. Furthermore, in the effect of doping Au into graphene, the Eads absorption of COCl2 gas has increased from 0.155 to 1.028 eV. This indicates the strong tendency of Au-doped graphene to interact with gas COCl2 compared to two other COX2 gas species. This strong adsorption can be ascribed to significant substantial charge transfer (CT) between COCl2 and Au-doped graphene and orbital hybridization. The charge transfer amount of the doped states has increased by more than double compared to the pure state. The band gap of Au-doped graphene has decreased from 2.14 to 1.83 eV due to the absorption of gas COCl2, indicating the highest amount of reduction compared to other gases. Moreover, the enhanced electrical conductivity of Au-doped graphene renders it more valuable and sensitive in the context of sensing COX2 gases.

Molecular structure, optical, first-order hyper polarizability, electronic properties, reactivity (ELF and LOL) − computational analysis using DFT and Multiwfn for 2, 3-diaminopyridinium selenate

A detailed study on the first principle calculations of 2,3-diaminopyridinium selenite (2,3-DAPS) – an organometallic salt has been performed using B3LYP/6–311++G(d,p). Single crystal X-ray diffraction (XRD) analysis confirms that the crystal formed exhibits a monoclinic crystal structure, specifically belonging to the centrosymmetric space group P21/c. The obtained primitives and interfacial angles are as follows: a = 7.4978(15)Å, b = 7.6681(15) Å, c = 14.314(3) Å, α = γ = 90°, β = 93.75(3)°, and the volume of the unit cell V = 821.2(3) (Å)3. The structure was optimized with a global minimum. The natural bonding orbital charge transfer studies between the cation and anion was performed to gain insights into their electronic interactions. Energy gap and other global chemical reactivity descriptors have been computed with the aid of molecular orbital studies. The influence of solvent on the absorption spectra provided the evidence of solvent–solute interactions and their impact on the electronic transitions within the molecule. The presence of electrophilic and nucleophilic reactivity in the chemical is indicated by the molecular electrostatic potential (MEP) map. From the nonlinear optical (NLO) studies, it has been found that the first-order hyperpolarizability value is 30.771 × 10−31 esu, which is 8.252 times that of urea. This suggests that the compound may be a better non-linear optical material and suitable for laser applications. To calculate the proportion of intermolecular interactions and examine the distribution compound's electrostatic potential, a Hirshfeld surface analysis was conducted. The analysis provided insights into the spatial arrangement of molecules and their interactions. Additionally, topology path calculations elucidated the intrinsic connectivity between critical points, shedding light on the bonding characteristics within the compound. The likelihood of electron density at bonding and anti-bonding sites was also determined using the Electron Localization Function (ELF) and Localised Orbital Locator (LOL) plots. These analyses aided in understanding the electron distribution and the nature of chemical bonding within the compound, providing valuable information about its electronic structure and reactivity.