Total Moment Research Articles

Modelling take-off moment arms in an ornithocheiraean pterosaur.

Take-off is a vital part of powered flight which likely constrains the size of birds, yet extinct pterosaurs are known to have reached far larger sizes. Three different hypothesised take-off motions (bipedal burst launching, bipedal countermotion launching, and quadrupedal launching) have been proposed as explanations for how pterosaurs became airborne and circumvented this proposed morphological limit. We have constructed a computational musculoskeletal model of a 5 m wingspan ornithocheiraean pterosaur, reconstructing thirty-four key muscles to estimate the muscle moment arms throughout the three hypothesised take-off motions. Range of motion constrained hypothetical kinematic sequences for bipedal and quadrupedal take-off motions were modelled after extant flying vertebrates. Across our simulations we did not find higher hindlimb moment arms for bipedal take-off motions or noticeably higher forelimb moment arms in the forelimb for quadrupedal take-off motions. Despite this, in all our models we found the muscles utilised in the quadrupedal take-off have the largest total launch applicable moment arms throughout the entire take-off sequences and for the take-off pose. This indicates the potential availability of higher leverage for a quadrupedal take-off than hypothesised bipedal motions in pterosaurs pending further examination of muscle forces.

Screening and Antiscreening Effects in Endohedral Nanotubes.

Recently we investigated from first-principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated in different nanocages. The most relevant result was the observation of an antiscreening effect in alkali-halide nanocages characterized by ionic bonds: in fact, due to the relative displacement of positive and negative ions, induced by the dipole moment of the encapsulated molecule, these cages act as dipole-field amplifiers, different from what is observed in carbon fullerene nanocages, which exhibit instead a pronounced screening effect. Here we extend the study to another class of nanostructures: the nanotubes. Using first-principles techniques based on density functional theory, we studied the properties of endohedral nanotubes obtained by encapsulation of a water molecule or a linear HF molecule. A detailed analysis of the effective dipole moment of the complexes and of the electronic charge distribution suggests that screening effects crucially depend not only on the nature of the intramolecular bonds but also on the size and the shape of the nanotubes and on the specific encapsulated molecule. As observed in endohedral nanocages, screening is maximum in covalent-bond carbon nanotubes, while it is reduced in partially ionic nanotubes, and an antiscreening effect is observed in some ionic nanotubes. However, in this case, the scenario is more complex than in corresponding ionic nanocages. In fact the specific geometric structure of alkali-halide nanotubes turns out to be crucial for determining the screening/antiscreening behavior: while nanotubes with octagonal transversal section can exhibit an antiscreening effect, which quantitatively depends on the number of layers in the longitudinal direction, instead nanotubes with dodecagonal section are always characterized by a reduction of the total dipole moment so that a screening behavior is observed. Our results show that, even in nanotube structures, in principle one can tune the dipole moment and generate electrostatic fields at the nanoscale without the aid of external potentials.

Introducing a new correlation functional in density functional theory

The correlation functional holds significance in density functional theory as it addresses electron–electron interactions beyond the mean-field approximation, enhancing the accuracy of total energy calculations, electronic excitations, and the prediction of materials properties. There are several expressions to describe this energy, and each of them has a unique set of errors in calculating particular properties of materials. This work offers a new correlation functional by employing the density's dependence on ionization energy. We theoretically derived this functional and combined it with the previously reported ionization energy dependent exchange functional to investigate its effect on the total energy, bond energy, dipole moment, and zero-point energy of 62 molecules. The comparison of this new functional in respect to existing widely used correlation models including QMC, PBE, B3LYP and Chachiyo models shows how well it works in producing accurate results with minimal mean absolute error.

More considerations about the symmetry of the stress tensor of fluids.

Regarding a recent dispute about the symmetry of the stress tensor of fluids, more considerations are presented. The usual proofs of this symmetry are reviewed, and contradictions between this symmetry and the mechanism of gas viscosity are analyzed for simple gas flows. It is emphasized that these proofs depend on the theorem of angular momentum that assumes that internal forces between any two fluid particles are always along the line connecting them. Without this assumption, from Newton's laws of motion one can only obtain the theorem of angular momentum with an additional term. It is proved within classical continuum mechanics that this additional term represents the total moment of internal forces, and its volume density is similar to the body couple introduced in generalized continuum mechanics. When discrete structure of matter is considered, this term corresponds to the total moment of the forces exerted on the nuclei by the internal electrons. This moment of internal forces may lead to nonsymmetry of the stress tensor and is, in general, nonzero as long as shear stress exists. A nonsymmetrical stress tensor suggested in the literature is discussed in terms of its effects in eliminating the contradictions and simplifying the Navier-Stokes equation. The derivation of this stress tensor for ideal gases based on the kinetic theory of gas molecules is presented, and its form in a general orthogonal curvilinear coordinate system is given. Finally, a possible experimental verification of this nonsymmetrical stress tensor is discussed.

Design, characterization and implementation of cost-effective sodium alginate/water hyacinth microspheres for remediation of lead and cadmium from wastewater

The aquatic plant water hyacinth was dried then cross-linked with sodium alginate to produce ionic cross-linked microspheres. The mechanism of controlling cadmium (Cd) and lead (Pb) in wastewater was tested by DFT at B3LYP level using LANL2DZ basis set. Modeling results indicated that the hydrated metals could interact with sodium alginate (SA)/water hyacinth (WH) microspheres through hydrogen bonding. Adsorption energies showed comparable results while total dipole moment and HOMO/LUMO band gap energy showed slight selectivity towards the remediation of Pb. FTIR spectra of cross-linked microspheres indicated that WH is forming a composite with SA to change its structure into a microsphere to remove Cd and Pb from water. Raman mapping revealed that the active sites along the surface of the microspheres enable for possible adsorption of metals through its surface. This finding is supported by molecular electrostatic potential and optical confocal microscopy. Atomic absorption spectroscopy results confirmed that the microspheres are more selective for Pb than Cd. It could be concluded that WH cross-linked with SA showed the potential to remove heavy metals through its unique active surface as confirmed by both molecular modeling and experimental findings.

Neotectonics of the Barents Sea shelf eastern part: seismicity, faults and impact of the Atlantic-Arctic Rift System

distribution with the fault network defined from seismic data, and kinematic characteristics of seismic activity spatial migration are obtained. It is shown that seismic events recorded by the Norwegian NORSAR regional network within the Russian part of the Barents Sea shelf are grouped into linear clusters along shear kinematics faults. The fault network displaces Mesozoic seismic complexes and reaches the bottom surface, displacing quaternary deposits, which clearly indicates the modern age of displacements along which linear clusters of weak seismicity are grouped. The calculation of the total seismic moment in the space-time dimension showed the presence of seismic activity migration along short fragments of faults on the shelf with velocities from 10.5 to 25.7 km/year. There has been a surge in general activity in the shelf area since 2012. A comparison of the temporal evolution of seismic activity on the shelf with fragments of the Atlantic-Arctic Rift system suggests that it is the effect of tectonic deformation waves triggered along the geodynamically active intraplate boundary and propagating to the shelf at a speed of 20–22 km/year. Migration rates with speeds up to 77 km/year are less likely. There is a possibility that the increase in the intensity of seismic activity on the shelf after 2012 is not an emission from the effects of a slow deformation wave, but the result of a direct trigger effect on the shelf from the structures of the Knipovich and Gakkel ridges.

Метод дослідження ізомерів з великим значенням енергії і моменту

The technique for investigating isomeric states of nuclei with a large values of energy and total momentum created in the neutron capture reaction has been developed. The technique is based on the spectrometry of multiplicity, energy, and time of registration of instantaneous and delayed gamma cascades of isomer occupancy and decay, respectively. The technique was tested in measurements of the isomeric ratio of the 183W level with energy Eiz = 1.285 MeV with total moment Jπiz = 4-, 5- and lifetime Tiz = 8.2 μs in the neutron absorption reaction, which is equal to αiz = (4.7 ± 0.9)⋅10-3. At large values of the efficiency of registration of acts of settlement and decay of the isomer (0.6 - 0.8), the level of the corresponding background of the spectrometer is only 3.5⋅10-4 s-1. At the countable load at the spectrometer input ∼1.5⋅103 s-1, the expected sensitivity of determining the isomeric ratio in measurements with the mono isotope of the sample is αiz ∼(0.3 ± 1.0)⋅10-4.

Molecular modeling analysis for functionalized graphene/sodium alginate composite

This study examined the functionalization of graphene with easily ionizable elements, such as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to highlight its potential for biomedical applications. Utilizing Density Functional Theory (DFT), the research comprehensively investigated the structural, electronic, and spectroscopic properties of these graphene-based composites. The electronic properties of functionalized graphene were investigated using DFT at the B3LYP/6-31G(d,p) level. Among the various configurations studied, graphene exhibited weak interaction with two lithium atoms, displaying the highest reactivity in terms of total dipole moment (TDM) at 5.967 Debye and a HOMO/LUMO energy gap (ΔE) of 0.748 eV. Electrostatic potential mapping revealed that graphene when enhanced with lithium and three units of SA, exhibited an augmented potential density on its surface, a finding corroborated by other investigated physical properties. Notably, the configuration of graphene/3SA/Li, with weak interaction occurring at two side carbons, demonstrated the highest reactivity with a TDM of 15.509 Debye and ΔE of 0.280 eV. Additionally, a shift in the spectral characteristics of graphene towards lower wavenumbers was observed as lithium and SA interacted with the graphene substrate. The PDOS plot for Graphene/3SA/Li, showed the highest contribution in the HOMO orbitals was equally from lithium, sodium, hydrogen, and oxygen, while the lowest contribution was from carbon. This computational analysis provides comprehensive insights into the functionalized graphene systems, aiding in their further development and optimization for practical biomedical use.

Quantitative Structure-Activity Relationship Study of Fatty Acid Derivatives as Lubricant Additive

Fatty acid compounds and their derivatives have been known in tribology as a source of bio-lubricant raw materials. New compounds were developed computationally to sort out the physical properties of the desired lubricant additive before synthesis in the laboratory. In this study, the correlation between the chemical structure of fatty acid derivative compounds and their physical properties through the quantitative structure-activity relationship (QSAR) using the density functional theory (DFT) was determined. QSAR model resulted in two linear regression equations for the wear rate performance test at (1) the value of the weld load with 5%, 500N variation and (2) the value of the wear scar diameter 5%, 150N variation. Validation of the regression model was conducted using the leave-one-out (LOO) method. The new additive lubricants were designed using the obtained QSAR models of the wear rate performance test with the descriptor of total energy, dipole moment, and softness. Stearoyl diethanolamine compound was proposed as a lubricant additive with the best performance parameter of weld load and wear scar diameter at 298.03 kg and 0.29 mm respectively. The percentage performance of stearoyl diethanolamine for weld load and wear scar diameter was increased by 24.18% and 47.60%, respectively.

Structural characterization and keto-enol tautomerization of 4-substituted pyrazolone derivatives with DFT approach

The synthesis of two pyrazolone derivative compounds, PYR-I(4-Acetyl-1-(4-chlorophenyl)-3-isopropyl-1H-pyrazol-5(4H)-one) and PYR-II1-(4-Chlorophenyl))-3-isopropyl-5-oxo-4,5-5-dihydro-1H-pyrazole-4-carbaldehyde, their characterization by FT-IR, NMR, UV–Vis and GC-MS techniques, and the evaluation of the keto-enol tautomerization process of the structures along with the DFT approach and spectral data were reported in this paper. Spectral findings indicated that PYR-I was stable at the keto state. The IR spectrum recorded in solid form showed that the PYR-II structure was stable in the enol state, while the NMR spectrum in the solution medium showed that it was stable in the keto state. DFT-based analyses were realized with the B3LYP hybrid functional and the 6–311++G(d,p) basis set. The modelled keto, transition and enol state molecular geometries of structures were optimized in the gas phase and different solvent media and the total energy and dipole moment values were investigated at the specified theoretical level. The possible keto-enol tautomerism mechanism of the structures was evaluated through some thermodynamic parameters such as the difference in free Gibbs energy (ΔG), enthalpy (ΔH), entropy (ΔS), and predictive tautomeric equilibrium constants (Keq), acidity constants (pKa) and percentages of tautomers at 298.15 K and 1 atm pressure. The results of these analyses based on the DFT approach indicated that the keto-enol tautomer equilibrium heavily favours the keto form for PYR-I and the enol form for PYR-II in all cases. Moreover, natural bond orbital (NBO) analysis was performed for the tautomers, and the chemical reactivity profiles of the most stable tautomers were examined with the values of frontier molecular orbital energy and some reactivity descriptors.

Revealing structure-property relationship of polyimide membrane for gas separation: Insight into monomer ratio via molecular simulation

The molecular design of polyimide (PI) offers a simple yet effective approach in improving gas separation efficiency by adjusting chain stiffness and fractional free volume (FFV). In this study, the configuration of 6FDA-DAM:DABA PI was tailored by varying the diamines ratio at 1:1, 2:3 and 3:2. Leveraging molecular dynamics simulation as a robust predictive tool, the impact of monomer ratio on the physical and gas transport characteristics of the resulting PIs was analyzed. The outcome demonstrated that the total dipole moment of polymer chains and the presence of bulky groups both affect a membrane's FFV. 6FDA-DAM:DABA (3:2) demonstrated the highest glass transition temperature (Tg) due to its highest DAM composition in the polymer backbone. Furthermore, diffusivity and solubility of the three PIs were also evaluated and compared with literature data. In overall, this study provided an alternative way of assessing the membrane properties beyond conventional experimental methods.

Coordinated torque control for enhanced steering and stability of independently driven mobile robots

PurposeMobile robots with independent wheel control face challenges in steering precision, motion stability and robustness across various wheel and steering system types. This paper aims to propose a coordinated torque distribution control approach that compensates for tracking deviations using the longitudinal moment generated by active steering.Design/methodology/approachBuilding upon a two-degree-of-freedom robot model, an adaptive robust controller is used to compute the total longitudinal moment, while the robot actuator is regulated based on the difference between autonomous steering and the longitudinal moment. An adaptive robust control scheme is developed to achieve accurate and stable generation of the desired total moment value. Furthermore, quadratic programming is used for torque allocation, optimizing maneuverability and tracking precision by considering the robot’s dynamic model, tire load rate and maximum motor torque output.FindingsComparative evaluations with autonomous steering Ackermann speed control and the average torque method validate the superior performance of the proposed control strategy, demonstrating improved tracking accuracy and robot stability under diverse driving conditions.Research limitations/implicationsWhen designing adaptive algorithms, using models with higher degrees of freedom can enhance accuracy. Furthermore, incorporating additional objective functions in moment distribution can be explored to enhance adaptability, particularly in extreme environments.Originality/valueBy combining this method with the path-tracking algorithm, the robot’s structural path-tracking capabilities and ability to navigate a variety of difficult terrains can be optimized and improved.

Electromagnetic analysis on conceptual design of the EU DEMO EC equatorial laucher

The EU DEMO Tokamak is foreseen to be equipped with Electron Cyclotron (EC) launching systems for plasma heating, MHD control and thermal instability suppression. Up to six launchers will be installed into equatorial ports with the aim to inject a maximum of 130 MW millimeter wave power at dedicated positions into the plasma. The integrated design of the EC launcher is made of two equatorial port plug modules mounted into the equatorial port extensions of the vacuum vessel that mainly serve as housing for the eight optical system´s mirrors.To guarantee reliable operation of the launcher, in the latest year, a structural system has been designed which provides secure fastening and alignment of the optical components, sufficient heat dissipation and protection of sensitive areas against nuclear loads from neutrons by adequate shielding capability.To prove the fastening concept of the port plug modules and mirrors, a set of mechanical loads acting on these components is essential. EM loads caused by plasma instabilities are major contributions of mechanical load set for components close to the plasma.The present paper describes the EM analysis carried out to support the assessment of the pre-conceptual design solution. A dedicated Finite Element (FE) model was developed using ANSYS® solid236 element type (edge-based formation). Transient electromagnetic analysis was performed under centered plasma disruption event. Total force and moment due to Lorentz and ferromagnetic loads on the EC launcher port plugs and mirrors were computed. The resulting EM loads can be used for the preliminary design assessment.

Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

The study thoroughly examines the possible applications of 5 Hydroxy – 2 (hydroxymethyl) – 4 H pyran – 4 one. Through Quantum chemical analysis, the research rigorously evaluates the compound's properties, including its optoelectronics, geometrical structure, and intermolecular interactions. The geometrical structure parameters were optimized using a 6–311++G(d,p) basis set in the DFT/B3LYP method, and the resulting geometrical factors were then scaled to calculate probable vibrational wavenumbers. The Mulliken charges and MEP map were used to locate electrophilic, nucleophilic regions, and chemical reactivity was described using FMOs and Fukui function assessments. The multiwfn was employed to investigate topological analysis (surface distance projection and Hirshfeld maps). The UV-visible spectrum was used to estimate the absorption of maximum wavelengths, which was then correlated with the TD-DFT, DOS, and band structure investigations. The study also calculated parameters, including Total Energies, ZPE, Entropy, Dipole moment, and Heat Capacity for monomeric and dimeric units. Pharmacokinetics were used to determine the biological characteristics of the compound. The MM-GBSA simulation was performed, and the results suggest that this compound has the potential to be an enhancing anti-oxidant protection agent due to its high binding affinity and intermolecular interactions. These findings are crucial in developing therapeutic agents with pharmacological effects and potential toxicities.

Thoughts of the February 20, 2023 Defne aftershock

On February 6 2023, two large earthquakes with magnitudes of Mw 7.8 (Pazarcık) and Mw 7.6 (Elbistan) occurred consecutively along the East Anatolian Fault Zone in eastern Turkey, causing enormous casualties and heavy damage. This devastating sequence of earthquakes was followed by the Defne aftershock on February 20 near Antakya province, which increased the damage and loss of life. Here, the teleseismic broadband P velocity waveforms are inverted to obtain the coseismic finite-fault slip distribution of the February 20, 2023 Defne aftershock. It was found that the rupture was controlled by the failure of a single asperity with the largest displacement of approximately 0.75 m, which occurred between 6 and 20 km depth. The source mechanism indicated a dominant left-lateral faulting with a significant normal component and released a total seismic moment of 5.85x1018 Nt.m. Coseismic Coulomb stress changes modelling showed that the Defne aftershock rupture was triggered by the earthquake sequence and that the February 6 Pazarcık earthquake had a dominant effect. In the stress modelling carried out on the Dead Sea Fault, the northern segment of the fault remained in the region of significant positive stress loading. Considering the positive stress load over 1 bar created by the earthquake sequence and the Defne aftershock ruptures, as well as the fact that no major earthquake has occurred for more than 600 years, it is clear that the probability of rupture in the northern part has increased significantly and the seismic hazard is high.

Seismic Moment Accumulation Rate From Geodesy: Constraining Kostrov Thickness in Southern California

AbstractSeismic moment accumulation rate is a fundamental parameter for assessing seismic hazard. It can be estimated geodetically from either fault‐based modeling, or strain rate‐based calculations, where fault‐based models largely depend on the rheological layering and the number of faults. The strain‐rate method depends on an unknown (Kostrov) thickness used to convert strain rate into moment rate. In Part 1 of this study, we use three published fault‐based models from southern California to establish the value of the Kostrov thickness such that the total moment from the strain‐rate approach, calculated from the fault model‐predicted strain rate, matches the fault‐based approach. Constrained thickness estimates of 7.3, 9.7, and 11.5 km (6.4–13.0 km, including uncertainties) suggest that the 11 km value used in previous studies may be too large and a lower value may be more accurate. In Part 2 we use calibrated values of Kostrov thickness, along with the latest compilation of GNSS velocity data, to partition moment rate into on‐fault and off‐fault moment rate, where off‐fault varies from 32%–43% of the total moment rate. The largest uncertainty is related to the method used to interpolate sparse GNSS data. Lastly, we compare our estimates of total moment rate (mean: 2.13 ± 0.42 × 1019 Nm/yr) with the historical seismic catalog. Results suggest that including uncertainties in Kostrov thickness brings fault‐based geodetic moment rate closer to the seismic moment release (particularly when aseismic afterslip is accounted for), while the (uncertain) values of off‐fault moment rate push geodetic moment rates to be larger than seismic moment rates.

Moment redistribution in continuous reinforced concrete beams: Experimental study and analytical investigation

This paper presents the results of experimental and analytical studies carried out on continuous reinforced concrete (RC) beams to determine moment redistribution in statically indeterminate RC structures. For this purpose, continuous RC beams were produced with varying tensile reinforcement ratio at the intermediate support, which are shown as the parameters that affect moment redistribution the most in the literature. One of the main goals of this study is to check if the formulations in the design code provisions and in the literature give a safe estimate, and in order to perform this check, a dataset consisting of the experimental results of 141 beams in the literature has been used for validation and the moment redistribution ratios of this dataset have been estimated with all these formulations. The obtained results have been compared using various statistical indices such as the mean value (MV), standard deviation (SD), coefficient of variation (COV), the root mean square error (RMSE), mean absolute percentage error (MAPE). In particular, the formulations in the literature that take into account many parameters affecting the moment redistribution have been found to give better results than the formulations in the design code provisions. The results of this study confirm that elastic moment redistribution, which occurs in the process from the moment when the concrete cracks until the tensile reinforcement yields and constitutes a significant part of the total moment redistribution, is also important. Moreover, the properties of continuous RC beams related to their general behaviors, such as load-displacement relationships, ductility and moment-curvature relationships have been also investigated in detail.

The study of physical properties of ternary intermetallic MnXGe (X=Al and Ga) alloys: Via DFT and Monte Carlo simulation

The present work aims to investigate the physical properties of the ternary intermetallic MnXGe (X = Al and Ga) using density functional theory (DFT) and Monte Carlo simulation. The obtained ground state results reveal that MnXGe (X = Al and Ga) are stable in the ferromagnetic phase with a metallic character. The total magnetic moments of bulk structure (2D layer MnXGe(001)) are 2.13μB(2.325μB) and 2.30μB(3.28μB) for MnAlGe and MnGaGe, respectively, with the total moments coming mainly from the Mn atom. The ferromagnetic behavior is confirmed by the obtained density of state at the Fermi level and verified by the Stoner criterion. The mechanical, thermodynamic and transport properties show that the alloys are stable with brittle behavior and exhibit weak thermoelectric efficiency. The Monte Carlo simulation demonstrates that the critical temperatures (TC) are 540 K for MnAlGe(001) and 460 K for MnGaGe(001) with lattice size L = 30.

Disagreements in Geodetically Inferred Strain Rates in the Western US With Stress Orientations and Geologic Moment Rates

AbstractI employ an elasticity‐based method to invert a geodetically derived surface velocity field in the western US using for present‐day surface strain rate fields with uncertainties. The method uses distributed body forces in a thin elastic sheet and allows for discontinuities in velocity across creeping faults using the solution for dislocations in a thin elastic plate. I compare the strain rate fields with previously published stress orientations and moment rates from geological slip rate data and previous geodetic studies. Geologic and geodetic moment rates are calculated using slip rate and off‐fault strain rates from the 2023 US National Seismic Hazard Model (NSHM) deformation models. I find that computed total geodetic moment rates are higher than NSHM summed moment rates on faults for all regions of the western US except the highest deforming rate regions including the Western Transverse Ranges and the northern and southern San Andreas Fault (SAF) system in California. Computed geodetic moment rates are comparable to the moment rates derived from the geodetically based NSHM deformation models in all regions. I find systematic differences in orientations of maximum horizontal shortening rate and maximum horizontal compressive stress in the Pacific Northwest region and along much of the SAF system. In the Pacific Northwest, the maximum horizontal stress orientations are rotated counterclockwise 40–90° relative to the maximum horizontal strain rate directions. Along the SAF system, the maximum horizontal stresses are rotated systematically 25–40° clockwise (closer to fault normal) relative to the strain rates.

Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses

The current study was designed to synthesize biaryls compounds viz; 2-(3,4-difluorophenyl) benzothiophene (DFPBT), 3-(3,4-difluorophenyl) quinoline (DFPQ) and 1-(3,4-difluorophenyl) naphthalene (DFPN) by means of Suzuki-Miyaura Pd(0)-catalyzed protocol. Different characterization techniques were used to evaluate the structure of desired synthesized compounds viz; H1NMR, C13NMR, FT-IR and UV–Vis analyses. Besides, DFT computations were carried out at B3LYP/6–311++ G(d, p) functional to gain an insight of key electronic properties of the synthesized compounds. The natural bonding orbital (NBO) analysis showed that molecules of these compounds should interact quite noticeably with each other in the solid phase and with polar solvent molecules. The FMO findings revealed that the ∆E value are in order; DFPN > DFPQ > DFPBT. Accordingly, DFPBT exhibited better NLO properties and possessed a slightly strong electron transfer potential than DFPQ and DFPN. A good harmony between experimental (296.4, 304.7 and 298.4 nm) and simulated (306, 305 and 298 nm) UV–Vis values was investigated in studied compounds. Furthermore, multiple functional (M062X, CAM-B3LYP, HF, M06, B3LPY, and LCBLYP) with 6–311++G(d, p) basis set were used to investigate the total dipole moment, hyperpolarizability βtot and average polarizability ⟨α⟩ values. The average polarizability ⟨α⟩ values of DFPBT, DFPQ and DFPN were 5.7, 5.7 and 5.5 times greater than urea i.e., ⟨α⟩=34.055 a.u, while, the βtot values were 5.8, 7.8 and 6.1 times more than the total values of urea. i.e., 90.527 a. u, respectively. These efficient behavior of NLO in synthesized compounds indicated the significant use of these compounds in optoelectronic devices.