DFT Optimization Research Articles

DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)

This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide.

Luminescence modulated by molecular conformation in stimuli-responsive polymorphs of dibenzothiaborinine dioxide-pyridylphenolate complex

Novel spirane organoboron complex, SO2-pp, composed of highly electron-accepting dibenzo[b,e][1,4]thiaborinine 5,5-dioxide scaffold and 2-(2-pyridyl)phenolate ligand exhibits moderate-to-strong fluorescence in solution and solid state. Photophysical properties of this system strongly depend on the conformation of the molecule. Specifically, due to the semi-labile nature of organoboron moiety as well as the asymmetric character of the ligand, two distinctive conformations can be distinguished. Their occurrence in the solid state is regulated by the crystallization conditions leading to the formation of two polymorphic phases exhibiting sky blue (SO2-pp-α, λ = 446 nm, ΦF = 70 %) and green (SO2-pp-β, λ = 489 nm, ΦF = 36 %) emission, respectively. Their crystal structures, stability and photophysical properties were comprehensively studied by DSC, single-crystal XRD and variable-temperature PXRD. Periodic DFT calculations showed that the lattice energy of SO2-pp-β polymorph is by 28 kJ‧mol−1 more favoured (7 kJ‧mol−1 per molecule, optimization in periodic boundary conditions) owing to more efficient intermolecular interactions in the crystal structure. In contrast, the molecule of the kinetic SO2-pp-α phase adopts more stable conformation (energy difference of 4.7 kJ‧mol−1, single-molecule DFT optimization) which can be ascribed to the formation of intramolecular C–H⋯O hydrogen bond interaction. Both forms show sensitive tricolor reversible response under mechanical and temperature stimuli. Under grinding, they gradually turn into cyan (λ = 479 nm) amorphous phase (SO2-pp-A). This process can be reversed by heating or exposure to CHCl3 vapours.

H and CO Co-Induced Roughening of Cu Surface in CO2 Electroreduction Conditions.

The dynamic restructuring of Cu has been observed under electrochemical conditions, and it has been hypothesized to underlie the unique reactivity of Cu toward CO2 electroreduction. Roughening is one of the key surface phenomena for Cu activation, whereby numerous atomic vacancies and adatoms form. However, the atomic structure of such surface motifs in the presence of relevant adsorbates has remained elusive. Here, we explore the chemical space of Cu surface restructuring under coverage of CO and H in realistic electroreduction conditions, by combining grand canonical DFT and global optimization techniques, from which we construct a potential-dependent grand canonical ensemble representation. The regime of intermediate and mixed CO and H coverage─where structures exhibit some elevated surface Cu─is thermodynamically unfavorable yet kinetically inevitable. Therefore, we develop a quasi-kinetic Monte Carlo simulation to track the system's evolution during a simulated cathodic scan. We reveal the evolution path of the system across coverage space and identify the accessible metastable structures formed along the way. Chemical bonding analysis is performed on the metastable structures with elevated Cu*CO species to understand their formation mechanism. By molecular dynamics simulations and free energy calculations, the surface chemistry of the Cu*CO species is explored, and we identify plausible mechanisms via which the Cu*CO species may diffuse or dimerize. This work provides rich atomistic insights into the phenomenon of surface roughening and the structure of involved species. It also features generalizable methods to explore the chemical space of restructuring surfaces with mixed adsorbates and their nonequilibrium evolution.

Selective Carbon Dioxide versus Nitrous Oxide Adsorption in Cerium(IV) Bithiazole and Bipyridyl Metal‐Organic Frameworks

AbstractThe two CeIV MOFs [Ce6O4(OH)4(TzTz)6] (Ce_TzTz) and [Ce6O4(OH)4(TzTz)4(PyPy)2] (Ce_TzTz_PyPy; H2TzTz = [2,2′‐bithiazole]‐5,5′‐dicarboxylic acid, H2PyPy = 2,2′‐bipyridine‐5,5′‐dicarboxylic acid) are prepared starting from a pre‐formed [Ce6] glycinate‐capped cluster. N2 isotherms collected at 77 K revealed BET specific surface areas of 1136 and 238 m2 g−1, respectively. Their CO2 and N2O adsorption capacity is assessed at T = 273 and 298 K and p = 1 bar. Ce_TzTz shows the highest gas uptake (7.9 and 9.7 wt% at 298 K and 11.5 and 12.5 wt% at 273 K for CO2 and N2O, respectively). More interestingly, this homo‐linker MOF possesses a higher capacity, thermodynamic affinity [(Qst)CO2 = 18.2 kJ mol−1 vs (Qst)N2O = 25.4 kJ mol−1] and selectivity (IAST SN2O/CO2 = 1.6 at T = 273 K) toward N2O than the mixed‐linker sample. At variance, Ce_TzTz_PyPy shows a slightly higher capacity, thermodinamic affinity [(Qst)CO2 = 29.5 kJ mol−1 vs (Qst)N2O = 26.4 kJ mol−1] and selectivity (IAST SCO2/N2O = 1.4 at T = 298 K) toward CO2. DFT optimizations carried out on the [N2O@Ce_TzTz] and [CO2@Ce_TzTz_PyPy] systems revealed that the primary adsorption sites are the cerium ions of the [Ce6] metallic node for N2O and the thiazole N‐atoms on the TzTz linker for CO2, respectively.

Conformational and Chiroptical Properties of Salicylamide-Based Peptidomimetics

Optical rotation (OR), the most frequently used chiroptical method, is used for the characterization of newly synthesized or isolated compounds. Computational predictions of OR are, however, mainly used for the determination of the absolute configurations of chiral compounds, but they may also be used for the verification of conformational analysis results if the experimental values are known. Our computational study deals with the conformational analysis of flexible salicylamide-based peptidomimetics, starting with a conformation search, then a low-level ab initio preoptimization of the hundreds of conformations found, and, finally, a higher-level DFT optimization. For the resulting minima structures, Boltzmann populations were calculated, followed by OR calculations for all the populated conformers using the DFT method with various basis sets with diffuse functions. Weighted averages of the ORs were compared with experimental values, and the agreement, which ranged from excellent to moderate for various compounds, served as a verification of the conformational analysis results.

A one-pot microwave green synthesis of pyrrolo[1,2-c]imidazole-1-one analogs and structural studies

An efficient green method developed as a one-pot synthesis of pyrrolo[1,2-c]imidazole-1-one derivatives under microwave conditions via two-component using a substoichiometric quantity of water. The conformational and structural studies were conducted through DFT optimization and single-crystal X-ray diffraction. The molecular packing was mediated through hydrogen bonding and C-H...π interactions. The Hirshfeld surface analysis highlighted significant H-H interactions in all compounds, with compound 2a exhibiting the highest percentage. HOMO and LUMO studies revealed compound 2a as more stable and less reactive. The molecular electrostatic potential provided the charged proportionality along with the molecular surface. The drug-likeness properties suggested that compounds 2b, 2c, 2d, 2e, 2f, 2g, and 2i possess favorable properties for potential pharmaceutical applications.

Development of a Systematic and Extensible Force Field for Peptoids (STEPs).

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. Equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

In Silico Screening and Identification of Antidiabetic Inhibitors Sourced from Phytochemicals of Philippine Plants against Four Protein Targets of Diabetes (PTP1B, DPP-4, SGLT-2, and FBPase).

Current oral medications for type 2 diabetes target a single main physiological mechanism. They either activate or inhibit receptors to enhance insulin sensitivity, increase insulin secretion, inhibit glucose absorption, or inhibit glucose production. In advanced stages, combination therapy may be required because of the limited efficacy of single-target drugs; however, medications are becoming more costly, and there is also the risk of developing the combined side effects of each drug. Thus, identifying a multi-target drug may be the best strategy to improve treatment efficacy. This study sees the potential of 2657 Filipino phytochemicals as a source of natural inhibitors against four targets of diabetes: PTP1B, DPP-4, SGLT-2, and FBPase. Different computer-aided drug discovery techniques, including ADMET profiling, DFT optimization, molecular docking, MD simulations, and MM/PBSA energy calculations, were employed to elucidate the stability and determine the binding affinity of the candidate ligands. Through in silico methods, we have identified seven potential natural inhibitors against PTP1B, DPP-4, and FBPase, and ten against SGLT-2. Eight plants containing at least one natural inhibitor of each protein target were also identified. It is recommended to further investigate the plants' potential to be transformed into a safe and scientifically validated multi-target drug for diabetes therapies.

Integration frameworks and intelligent research in dynamic fault tree: A comprehensive review and future perspectives

AbstractDynamic fault tree (DFT) is designed to conduct risk assessment studies of complex systems. With the development of intelligent and network technology, risk assessment technology faces a leap forward development. The requirements for improving system safety are being recognized. On the one hand, research on DFT is exploring the integration with different methods. On the other hand, DFT method becomes more intelligent. The purpose of this paper is to identify the feasibility and effectiveness of different integration frameworks. To achieve this goal, a suitable review process is proposed. This paper comprehensively reviews and proposes future perspective the research status of intellectualization in DFT, and focuses on the different types of integration framework of DFT, modeling technology and algorithm optimization, and the support of computer‐aided analysis. Theoretical contributions, frameworks features, and the development process of computer intelligent analysis in the scientific and technical literature are carefully reviewed. Finally, the challenges in future research are summarized to promote the development of intelligent evaluation.

Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti-hypercholesterolemia activity

In this study, theoretical investigations of the anti-hypercholesterolemia molecule diethyl 3-hydroxyglutarate (D3HG) have been carried out using DFT techniques. Vibrational spectral analyses were utilized for the structural determination after the compound's stability was identified through DFT optimization. As per the QTAIM findings, the highest electron density and electron distribution asymmetry were found at O4C9 and O510 in the molecule D3HG. Under the topological evaluation, the covalent and electrostatic interactions were assessed by Laplacian electron density (∇2ρ(r)) and reduced density gradient (RDG). Studies of solvent effects on electronic absorptions, molecular electrostatic potentials, global reactive descriptors, and Fukui functions have been analysed to understand better the mechanism causing chemical responsiveness. First-order hyperpolarizability (β) and natural bond orbital (NBO) stability calculations were also included. Solvatochromic correlations are used to approximate the referred molecule's reactions to polar and non-polar solutions as well as the solute-solvent interactions. Using Lipinski's rule, the molecule's drug-likeness study was carried out; pharmacokinetics and the D3HG molecule's interactions with iso-enzymes were also explored. A molecular docking study also demonstrates the efficacy of the title molecule to have anti-hypercholesterolemia activity.

Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione

Indole derivatives are a very important class of heterocyclic compounds that widely exist in natural products and biologically active molecules. In this paper, the title compound 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione was designed and synthesized by a three-step reaction of amidation, nucleophilic substitution and cyclization. The title compound was first characterized by four main spectra. Next, the single crystal structure of the title compound was confirmed by X-ray diffraction analysis, and the optimized crystal structure was determined by DFT calculation using the B3LYP/6–311+G(2d, p) basis set. The results show that the molecular structure after DFT optimization is consistent with the crystal structure determined by X-ray single crystal diffraction. In addition, the geometric parameters, MEP, FMO, Hirshfeld analysis, and infrared characteristic vibrational absorption bands of the title compound were also analyzed. Finally, this study also performed antitumor analysis of A549.

Halogen- and hydrogen-bonded self-assembled fibrillar networks of substituted 1,3:2,4-dibenzylidene-D-sorbitols (DBS).

Substituting the sole primary hydroxyl group of the low molecular weight organogelator (LMOG), 1,3:2,4-dibenzylidene-D-sorbitol (DBS), with a halogen atom (Cl, Br, or I; i.e., 6-Cl-DBS, 6-Br-DBS, or 6-I-DBS) drastically alters the supramolecular self-assembled fibrillar network (SAFiN) that forms when the molecules aggregate. The SAFiN varies depending on the solvent properties, impacting the role of non-covalent hydrogen- and halogen-bonding interactions along and between fibers. The halogenated DBS derivatives have more coherent crystalline fibers than DBS, with larger length-to-width aspect ratios. High-resolution synchrotron powder X-ray diffraction of each wet-state gel in toluene and DFT optimization obtained complete structures for the three halogenated DBS derivatives in their SAFiNs. The presence of a halogen atom reduces the reliance on hydrogen bonding by enabling new halogen bonding interactions that impact the self-assembly behavior, especially in solvents of higher polarity. For 6-I-DBS and 6-Br-DBS, the primary forces driving molecular self-assembly are C-H⋯π and intermolecular halogen-to-halogen interactions, and there is one unique molecule in each unit cell. However, the Cl atoms of 6-Cl-DBS are not close, and its SAFiN structures rely more on hydrogen bonding. As a result, the enhanced hydrogen bonding, electronic differences among the halogens, and spatial factors allow its unit cell to include two independent molecules of 6-Cl-DBS.

Chemical recycling and upcycling of poly(Bisphenol A carbonate) via metal acetate catalyzed glycolysis

Prospective method of poly(bisphenol A carbonate) (BPAC) waste processing is based on catalytic glycolysis, combining recycling to bisphenol A (BPA) and upcycling with a formation of cyclic carbonates. With the aim of developing efficient solvent-free glycolysis of BPAC we studied catalytic behavior of Li, Na, K, Mg, Ca and Zn acetates in the reaction of BPAC with ethylene glycol (EG). With the use of EG as reagent and reaction media at 180 °С, down to 0.01 wt% of Mg(OAc)2 and Zn(OAc)2 catalyzed full conversion of BPAC to BPA and ethylene carbonate within 1 h. Acetates of alkali metals demonstrated lower activities and selectivities, Ca(OAc)2 was found to be almost inactive. DFT optimization of the metal complexes with components of the reaction mixture allowed to explain low catalytic activity of Li, Na, K and Ca acetates by relative stability of inactive metal phenolates, whereas Mg and Zn acetates tend to form active glycolate species and phenol. Theoretical investigations of the mechanism of Mg(OAc)2 and Zn(OAc)2-catalyzed glycolysis of the model substrate diphenyl carbonate have determined the sequence of the reaction intermediates and transition states, thereby explaining the high catalytic activities of Mg and Zn acetates by relatively low values of the activation barriers amounted to ∼15 kcal/mol in G scale. Comparative experimental studies of 1,2-, 1,3-, 1,4-diols and glycerol in glycolysis of BPAC have demonstrated high efficiency of Mg(OAc)2 and Zn(OAc)2 catalysts in the amount of less then 0.1 wt%, the yields of BPA exceeded 90%. Along with that, the high yields of cyclic carbonates were achieved when using 1,2-diols and 1,3-diols, containing alkyl substituents in α-position to –OH group.

Insight into the Crystal Structures and Potential of Two Newly Synthesized Naproxen-Based Hydrazide Derivatives as Potent COX-2 Inhibitors.

Although nonsteroidal anti-inflammatory drugs (NSAIDs) are medicines that are widely used to relieve pain, reduce inflammation, and bring down high temperature, literature confirmed that they still have harmful side effects. Most of their side effects are in the digestive system due to the carboxylic group. As naproxen is one of the NSAIDs, in this work, we try to mask the carboxylic group in naproxen with a relatively safe functional group. So, herein, we report the synthesis of new naproxen-based hydrazones derivatives, namely, (E)-N'-1-(4-chlorophenyl)ethylidene)-2-(6-methoxynaphthalen-2-yl)propane hydrazide (4a) and (E)-N'-(4-hydroxybenzylidene)-2-(6-methoxynaphthalen-2-yl)propane hydrazide ethanol solvate (4b). The compounds were confirmed by X-ray diffraction studies. Hirshfeld surface analyses and energy frameworks of 4a and 4b have been carried out and blind molecular docking studies of them to the COX-2 enzyme were undertaken to obtain binding affinities for judging whether the compounds could act as anti-inflammatory agents. The compounds interact with the key residues: Arg120, Val349, Leu352, Tyr355, Val523, Ala527, Ser530, and Leu531 of the active enzyme pocket. Molecular dynamics studies predicted that the complexes of 4a and 4b with COX-2 are structurally stable and no major conformational changes were observed. Confirmation of the docking and simulation data was achieved by a binding free energies analysis that indicated the dominance of van der Waals energy. The compounds are drug-like molecules as they obey all prominent drug-like rules and have acceptable pharmacokinetic profiles. To investigate the relationship between their intrinsic electronic properties and their possible similarities to actual drugs, the gas-phase DFT optimizations and NBO analyses were also performed in this study.

Comparative study of DFT, AM1, and PM3 optimization methods modeling new psychotropic amphetamines

In order to improve the determination of physico-chemical descriptors of organic substances, it is necessary to optimize the computational representations of their molecular structures. The computerized estimation of these descriptors is especially useful in the case of drugs of abuse, as clinical studies are not recommended for new compounds belonging to classes known to have a high toxicity. The optimization of molecular structures allows the improvement of the accuracy in determining the physico-chemical descriptors and consequently of the associated quantitative structure - property or structure - activity relationships (QSAR). We are presenting a comparative study regarding the effect of the AM1, PM3, and DFT optimization methods, which were applied in the case of a series of new psychotropic amphetamines for their physico-chemical characterization based on molecular descriptors.

Chemical Reactivity Descriptors and Molecular Docking Studies of Octyl 6-O-hexanoyl-β-D-glucopyranosides

The present study describes different chemical reactivity predictions of 6-O-hexanoylation of octyl β-D-glucopyranosides prepared from octyl β-D-glucopyranoside (OBG). Also, molecular docking of the OBGs was conducted against SARS-CoV-2 main protease (6LU7), urate oxidase (Aspergillus flavus; 1R51) and glucoamylase (Aspergillus niger; 1KUL). DFT optimization indicated that glucoside 1 and its ester derivatives 2-7 exist in 4C1 conformation with C1 symmetry. Interestingly, the addition of ester group(s) decreased the HOMO-LUMO gap (Δԑ) of glucosides indicating their good chemical reactivities, whereas the other chemical reactivity descriptors indicated their moderate reactive nature. This fact of moderate reactivity was confirmed by their molecular docking with 6LU7, 1R51 and 1KUL. All the esters showed a moderate binding affinity with these three proteins. More importantly, incorporation of the ester group(s) increased binding affinity with 6LU7 and 1R51, whereas decreased with 1KUL as compared to non-ester OBG 1.

Search for Global Minimum Structures of (n = 1-15) Using xTB-Based Basin-Hopping Algorithm.

A new program for searching global minimum structures of atomic clusters using basin-hopping algorithm based on the xTB method was developed here. The program can be performed with a much higher speed than its replacement directly based on DFT methods. Considering the structural varieties and complexities in finding their global minimum structures, phosphorus cluster cations were studied by the program. The global minimum structures of cationic (n = 1–15) clusters are determined through the unbiased structure searching method. In the last step, further DFT optimization was performed for the selected isomers. For (n = 1–4, 7), the found global minimum structures are in consistent with the ones previously reported; while for (n = 5, 6, 8–12), newly found isomers are more energy-favorable than those previously reported. And those for (n = 13–15) are reported here for the first time. Among them, the most stable isomers of (n = 4–6, 9) are characterized by their C3v, Cs, C2v and Cs symmetry, in turn. But those of (n = 7, 8, 10–12), no symmetry has been identified. The most stable isomers of and are characterized by single P-P bonds bridging units inside the clusters. Further analysis shows that the pnicogen bonds play an important role in the stabilization of these clusters. These results show that the new developed program is effective and robust in searching global minimum structures for atom clusters, and it also provides new insights into the role of pnicogen bonds in phosphorus clusters.

How Many Isomers Do Metallic Clusters Have? Case of Magnesium Clusters of up to 55 Atoms.

About 9000 structures of magnesium clusters Mgn (n = 2-13) generated via different methods were optimized at the DFT levels in order to estimate the number of all possible stable structures that can exist for the given cluster size (∼820,000 PES points were explored in total). It was found that the number of possible cluster isomers N quickly grows with a number of atoms n; however, it is significantly lower than the number of possible nonisomorphic graph structures, which can be drawn for the given n. At the DFT potential energy surface, we found only 543 local minima corresponding to the isomers of Mg2-Mg13. The number of isomers obtained in the DFT optimizations grows with n approximately as n4, whereas the N values extrapolated to the infinite generation process grow as n8. The cluster geometries obtained from the global DFT optimization were then used to adjust two empirical potentials of Gupta type (GP) and modified Sutton-Chen type (SCG3) describing the interactions between the magnesium atoms. Using these potentials, the extensive sets of structures Mg2-Mg55 (up to 30,000 clusters for each n) were optimized to obtain the dependence of the cluster isomer count on n in the continuous range of n = 2-30 and for selected n up to n = 55. It was found that the SCG3 potential, which is closer to the DFT results, gives a number of possible isomers growing as approximately n8.9, whereas GP potential results in the n4.3 dependence.

Spectroscopic and theoretical studies on some carbohydrazone complexes and evaluation of their biological potency, catalytic, and ionophore activities

In this work, Co2+, Ni2+, Cu2+, Pd2+, and UO22+ complexes of a carbohydrazone isatin ligand (H3L), are synthesized and structurally elucidated via various physic-chemical approaches (elemental analyses, magnetic, and molar conductance measurements, in addition to IR, NMR, UV–vis, PXRD, GC-MS, and ESR spectral studies). The low value of Ʌm suggested the non-electrolytic nature of the complexes. The proposed geometries were recognized using DFT optimization. Thermal degradation and kinetic parameters of the degradation stages were gauged. Optical bandgaps energies were assessed, and their values hinted at the photovoltaic features of the complexes. ESR spectrum of Cu2+ complex pointed out the existence of the last electron in dz2 ground orbital verifying its distorted (compressed) octahedral structure. A study of electrochemical behavior for Co2+ ions in the presence and absence of the ligand reinforced the successful condensation between Co2+ ions and the ligand. Pd2+ complex was investigated for its action in oxidative degradation of an organic azo-dye and exhibited encouraging activity. A new carbon paste electrode for Ni(II) ions determination based on Nˊ, 2-bis(Z)-2-oxoindolin-3-ylidene)hydrazine-1-carbohydrazide ionophore was investigated. The isolated compounds were assessed for their biological activity (antimicrobial activity, ABTS, and SOD-activity), and molecular docking studies were predestined against E. coli and S. aureus targets.

π-Extended Boron Difluoride [NՈNBF2] Complex, Crystal Structure, Liquid NMR, Spectral, XRD/HSA Interactions: A DFT and TD-DFT Study

The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈNBF2] has been used as a model complex for XRD/HSA interactions and DFT/B3LYP/6-311G(d,p) computations. The tetrahedral geometry around the boron center was demonstrated by DFT optimization and XRD-crystallography. The 1H, 11B, and 19F-NMR spectra were used also to support the high symmetrical BODIPY via π-extended phenomena. Moreover, the values of the DFT-calculated structural bond lengths/angles and DFT-IR were matched to the corresponding experimental XRD and IR parameters, respectively. The crystal lattice interactions were correlated to Hirshfeld surface analysis (HSA) calculations. Calculations of the Mulliken Atomic Charge (MAC), Natural Population Analysis (NPA), Global reactivity descriptors (GRD), and Molecular Electrostatic Potential (MEP) quantum parameters were performed to support the XRD/HSA interactions result. Analysis of the predicted Density of States (DOS), molecular orbital, and time-dependent density functional theory (TD-DFT) calculations have been combined to explain the experimental UV-vis spectra and electron transfer behavior in [NՈNBF2] complex using MeOH and other four solvents.