Dipole Moment Values Research Articles

Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study

Currently, key electronic and nonlinear optics (NLO) properties of DPOB chromophore were explored through doping with B12N12 nanocage. Therefore, two complexes I and II were designed by doping nanocage on methoxy and carbonyl group of DPOB at minimum distance. The DFT/TD-DFT approaches at B3LYP-GD3/6-311G(d,p) functional were utilized to accomplished the NLO properties. A band gap: 3.109 and 2.707 eV in complexes I and II, respectively with higher value of softness and least hardness were investigated in doped material than their pure forms (DPOB and B12N12). The hyperpolarizability of studied compounds increases as: B12N12 < DPOB<Complex I<Complex II. Among all investigated compounds, complex II showed the maximum values of dipole moment (15.826 D), linear polarizability (7.04 × 102a.u.) and non-linear polarizability (βtot = 4.13 × 103 and γtot = 6.70 × 105a.u.). These findings illustrated that doping of inorganic nanocages over organic surfaces is an efficient strategy to improve the NLO properties.

Beryllium ten production and relative paleointensity for the past 1.2 million years

Composite curves of relative paleointensity document the evolution of the geomagnetic field intensity during the past 1.2 Million years. Several records of production of 10Be cosmogenic isotope from the 10Be/9Be ratio (referred to as Be-ratio) covering this period have also been acquired. We add here new 10Be records to the database and produce a first composite curve of beryllium production (Be-1200) for the past 1.2 Myr. We compare Be-1200 with Sint-2000 (Valet et al., 2005) and PISO-1500 (Channell et al., 2009) paleointensity curves. The three curves show similar patterns, but frequently different amplitudes. The variations in dipole moment values derived from the Sint-2000 and PISO-1500 relative paleointensity composite curves were then confronted with the geomagnetic dipole moment record derived from the Be-1200 record. The predicted amplitudes of dipole moment loss during geomagnetic excursions reconstructed from the measured in the Be-1200 record are generally compatible with those deduced from SINT-2000 and PISO-1500. More specifically, the three datasets indicate very low field intensities during the Laschamp, that are consistent with the existence of reverse directions, and to a lesser extent during other events (Iceland basin, Calabrian Ridge/West Eifel events). The two paleointensity curves show a decrease in field intensity of at least 80–90% during the reversals. The Be- derived dipole moment decreases meet the predictions for the Brunhes/Matuyama transition, but are significantly smaller than expected for the two Jaramillo transitions. Such limited variability may result from the impact of environmental factors on the Be ratios, as suggested in a previous study of the last reversal (Savranskaia et al., 2021). This comparative study of 10Be records and relative paleointensity records reveals that, in particular cases, Be ratio records can underestimate the amplitude of virtual geomagnetic dipole variation. With their respective strengths and weakness, these two approaches provide similar first-order patterns relevant to the common control by the geomagnetic moment variation.

Molecular modelling of Pro-Gly glyproline and its complexes

In the present work, Pro-Gly glyproline and its biologically active complexes with heparin and with the antithrombin-heparin protein complex have been studied using molecular modelling methods. This molecule is used as a drug and exhibits antithrombotic, anticoagulant immunomodulatory, antiulcer, and antidiabetic effects. The conformational profiles of the dipeptide were studied within the molecular mechanics framework, the geometry and energy of intra- and interresidual interactions were estimated for the most stable states of the investigated dipeptide. A comparative analysis of the extended and folded structures of this molecule optimized by the DFT/B3LYP/6-31+G(d,p) method was carried out, the frontier molecular orbitals were calculated, the surface of the molecular electrostatic potential was studied, the effective charges on the atoms were determined, and the dipole moment and polarizability values were calculated. Molecular docking revealed that the folded structure of Pro-Gly glyproline showed a higher affinity value for both heparin and the antithrombin-heparin protein complex. A model of the pharmacophore of the Pro-Gly molecule for its interaction with a specific receptor was proposed. The obtained data form the basis for the development of effective analogs of glyprolines in the complex with heparin, which are more specific concerning their putative target — antithrombin.

Estimation of Electric Dipole Moment by Solvatochromism, Computational Method, and Study of the Effect of Solvents by Preferential Solvation of 6 - Methoxy-4-(4-Nitro-Phenoxy Methyl)-Chromen-2-One (6mnpm).

At room temperature, the absorption and fluorescence properties of coumarin 6-Methoxy-4-(4-nitro-phenoxy methyl)-chromen-2-one (6MNPM) are investigated in pure organic solvents and a combination of acetonitrile (ACN) and tetrahydrofuran (THF). The pure solvents' influence on spectral characteristics is examined by applying theories such as Kamlet and Catalan's multiple linear regression techniques, Reichardt's microscopic solvent polarity parameter, and the Lippert-Mataga polarity function. The significant role of solute-solvent interactions in pure solvents, particularly dielectric interaction and hydrogen bonding. However, hydrogen bonding interactions dominate the contribution of dielectric interactions. The electric dipole moments of both the ground as well as excited states had been calculated using the Solvatochromic method. The value of the excited state electric dipole moment and the redshifts of the emission spectra show that the emitting singlet state has an intramolecular charge transfer (ICT) character. From Catalan's linear regression, we found that di-polarity has a much smaller influence than polarizability. By solvation study, we conclude that Tetrahydrofuran solvent is preferred over Acetonitrile.

ρ meson magnetic dipole moment from BaBar e+e−→π+π−π0π0 cross section measurement

We obtain the value of the magnetic dipole moment of the ρ meson, using data from the collaboration for the e+e−→π+π−2π0 process. The considered center of mass energy range is from 0.9 to 1.8 GeV. We describe the γ*→4π vertex using a vector meson dominance model, including the intermediate resonant contributions relevant at these energies. We find μρ=2.7±0.3 in e/2mρ units. We improve on the previous extracted value, where preliminary data from the same collaboration was used, by considering definite data, better grounded values of the parameters involved, and an explicit gauge invariant description of the process. Published by the American Physical Society 2024

CALCULATION of HOMA AND BIRD AROMATICITY INDICES, NLO and NBO PROPERTIES OF BENIDIPINE

Benidipine hydrochloride, being the derivate of 1,4-dihydropyridine is a calcium channel blocker antihypertensive drug. The aromaticity, natural bond orbital (NBO) and Nonlinear Optical (NLO) parameters properties of Benidipine (BEN) and BENHCl compounds were theoretically investigated using density functional theory (DFT) electronic structure method. Among the values of common aromaticity indices, the Harmonic Oscillator Aromaticity Model (HOMA) and BIRD's (Aromaticity Index) for electronic delocalization show that the aromaticity of the nitrophenyl group is higher in BEN and BENHCl compounds, and also the aromaticity in the gas phase is higher than that in water, octanol and DMF phase. In compound BEN, it was observed that as the dielectric constant of the medium increased, the aromaticity difference increased slightly. In the compound BEN, the correlation coefficient between HOMA values and aromatic fluctuation index (FLU), para delocalization index (PDI) and para-linear response (PLR) for the nitrophenyl group is higher than that the phenyl group. Donor-acceptor transitions, stabilization energies, intramolecular charge transfer were determined by natural population analyses. NLO parameters such as dipole moment, polarisibility and first order hyperpolarizability values of the BEN and BENHCl compound were also studied.

Toward highly ionic polyelectrolyte membrane: Synthesis, characterization, membrane performance and theoretical studies of PVDF-g-PAN/PAMPS hybrid membranes

Novel highly ionic polyvinylidene fluoride (PVDF) membranes grafted with an acrylonitrile monomer to yield the target (PVDF-g-PAN) via radical polymerization and then blended with the amphiphilic copolymer poly (2-acrylamido-2-methyl-1-Propane sulfonic acid (PAMPS) via physical interactions (PVDF-g-PAN)/(PAMPS), were designed and constructed. The new functional groups obtained (fluoride, nitrile, and sulfonic functions) were confirmed via FTIR analysis, and the prepared membranes were characterized using SEM, TGA, tensile strength, water contact angle, and mechanical stability instruments. The essential characteristics of the polyelectrolyte membranes, including the IEC, ionic conductivity, methanol permeability, thermal stability, and high mechanical qualities, were examined. It was discovered that, the oxidative stability of the modified membrane (P3) with a high concentration of conductive PAMPS affected the percentage of weight loss (5.25 %) at the end of 24 h. In addition, the water absorption capacity increased with increasing in the concentration of PAMPS. Similarly, the highly concentrated PAMPS modified membranes (P3) have an ionic exchange capacity and proton conductivity equal to IEC= 1.93 meq/g, which is greater than that of the Nafion membrane by 0.91 meq/g. Furthermore, appropriate DFT theoretical studies such as EHOMO, ELUMO, energy band gap and dipole moment (µ) were thoroughly examined and employed to validate the highly ionic system. It was found that, the energy band gap of PVDF-g-PAN/PAMPS was 5.19 eV, which is lower than that of the grafted polymer value (7.17 eV), confirming that the electrons are transferred readily from the HOMO level to the LUMO level. In addition, the dipole moment of the PVDF-g-PAN/PAMPS was 7.10 Debye, which is greater than the dipole moment value of the grafted polymer (2.07 Debye), indicating the highly ionic character of the hybrid polymer. Finally, the promising results obtained demonstrated favorable film-forming and structural properties, making it a promising option for polyelectrolyte membranes. It also has the added advantage of being cost-effective and can be applied in many electrochemical applications.

The influence of metal-free thiophene spacer chain on optoelectronic analysis by TD-DFT method for efficient dye-sensitized solar cells with enhanced non-linear optical activity

The pyrene group in conjugation with the thiophene moiety was used to design new organic molecules for the dye-sensitized solar cells (DSSCs) along with non-linear optical (NLO) properties. Five new thiophene chain conjugation molecules (PTRA-SPn, n = 1–5) were formed based on the (E)-2-(5-oxo-4-((5-(pyren-1-yl)thiophen-2-yl)methylene)-2-thioxothiazolidin-3-yl)acetic acid (PTRA). To comprehend the function of conjugation in varying the optoelectronic characteristics of these compounds, the π-spacer chain has been screened. The techniques of density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to study the electronic structures, Ultraviolet–Visible (UV–Vis) absorptions, and NLO activities of donor-spacer-acceptor (D-π-A) structures. According to the computed results, PTRA-SP5 exhibits a smaller energy gap (Eg) of 2.11 eV. The maximum UV–Vis spectrum has been found in PTRA-SP5 with a wavelength (λmax) of 532 nm. The reorganizational energy (RE) and dye regeneration (ΔGreg) of PTRA-SP5 are the smallest (λ- = 0.2340 eV, λ+ = 0.2122 eV, ΔGreg = 0.21 eV) compared to other sensitizers. The lowest exciton binding energies (Eb) of PTRA-SP2 (0.06 eV) and PTRA-SP3 (0.06 eV) are the lowest ones. The open circuit photovoltage (eVoc) for PTRA-SP5 (1.10 eV) is the highest. The NLO activity of the dipole moment (μnormal) and first-order hyperpolarizability (β) values of PTRA-SP5 achieve higher values (9.00 Debye and 34.82 × 10−30 esu, respectively). In summary, this work refined the impact of chain π-linkers on the photophysical characteristics of D-π-A spacer derivatives and offered some helpful suggestions to create new organic materials for optoelectronic uses.

Tip‐Enhanced Imaging and Control of Infrared Strong Light‐Matter Interaction

AbstractOptical antenna resonators enable control of light‐matter interactions on the nano‐scale via electron–photon hybrid states in strong coupling. Specifically, mid‐infrared (MIR) nano‐antennas coupled to saturable intersubband transitions in multi‐quantum‐well (MQW) semiconductor heterostructures allow for the coupling strength to be tuned through antenna resonance and field intensity. Here, tip‐enhanced nano‐scale variation of antenna‐MQW coupling across the antenna is demonstrated, with a spatially‐dependent coupling strength varying from 73 (strong coupling) to 24 (weak coupling). This behavior is modeled based on the spatially dependent local constructive and destructive interference between tip and antenna fields. Using a quantum‐mechanical density‐matrix model of the MQW system with its designed values of transition dipole moment, doping density, and population decay time, the picosecond IR pulse coupling to intersubband transitions and the associated tip induced strong‐field saturation effects are described. These results present a new regime of nonlinear IR light‐matter control based on the dynamic manipulation of quantum hybrid states on the nanoscale and in the infrared, with a perspective regarding extension to molecular vibrations.

A systematic approach to generate polymer library: A search for polymers with high dipole moment

Four machine learning (ML) models are trained using seven molecular descriptors for the prediction of dipole moment. Random forest model has stand out as best model with r-squared values of 0.82 and 0.67 for training and test set, respectively. 10 k polymers are generated using automated process and dipole moment of newly generated polymers is calculated using random forest model. A significant change in dipole moment on structural change is observed. Polymers are screened on the basis on their dipole moment values. Majority of chosen polymers are easy to synthesize. The chosen polymers have revealed resemblances among their structures.

Au⋅⋅⋅H-X (X=N or C) Intramolecular Interactions in Gold (I)-NHC Carbene Complexes with Potential Anticancer Properties: A Quantum Mechanical Study with Two Basis Sets.

Three cationic Gold(I)-NHC complexes with potential anticancer properties were studied using DFT with B3LYP functional in combination with two basis sets, LanL2DZ and SDD. Obtained equilibrium geometries and computed IR spectra were found in excellent agreement with previously reported x-ray structures and experimental IR spectral data. NBO population analysis showed gold(I) has a charge deficiency of 0.26-0.30 e. All three complex cations are polar, with dipole moment values ranging from 6.8 to 7.4 Debye. Regardless of some structural differences in their co-ligands, all three complex cations have remarkably similar HOMO-LUMO energy gaps, with values ranging from 5.2 to 5.4 eV, confirming they are chemically stable and that they share an almost identical stability. Long-range intramolecular interactions Au ⋅⋅⋅H-X (X=N or C) in all three cationic complexes were identified. Both basis sets employed in this study were found equally effective in producing reliable results.

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.

Synthesis, spectral, DFT, topology, NCI and molecular docking studies of (1E,1′E)-N, N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine)

The present study investigated the synthesis, structural, topological, and electronic properties of (1E,1′E)-N,N'-(sulfonylbis(4,1-phenylene))bis(1-(4-bromophenyl)methanimine) D4BR as well as its geometrical properties as well as its wave functional properties. Additionally, we examined the geometrical and wave functional properties of D4BR. The band gap values were calculated by using the density functional theory (DFT) approach. The reactive sites were determined through the utilization of molecular electrostatic potential (MEP) analysis. The calculation of excited energies (UV–Visible) was done by using the time dependant density functional theory (TD-DFT) approach and compared to the experimental UV spectral analysis. The natural bond orbital analysis (NBO) approach was employed to investigate the charge transfer, within the molecule by examining both intra-molecular and inter-molecular interactions. The highest dipole moment and hyper-polarizability values of the compound were identified by the investigation conducted by the non-linear optical (NLO) research. The molecular docking study identified the biological activity of the titled compound.

Supramolecular Polymerization as a Tool to Reveal the Magnetic Transition Dipole Moment of Heptazines.

Heptazine derivatives have attracted significant interest due to their small S1-T1 gap, which contributes to their unique electronic and optical properties. However, the nature of the lowest excited state remains ambiguous. In the present study, we characterize the lowest optical transition of heptazine by its magnetic transition dipole moment. To measure the magnetic transition dipole moment, the flat heptazine must be chiroptically active, which is difficult to achieve for single heptazine molecules. Therefore, we used supramolecular polymerization as an approach to make homochiral stacks of heptazine derivatives. Upon formation of the supramolecular polymers, the preferred helical stacking of heptazine introduces circular polarization of absorption and fluorescence. The magnetic transition dipole moments for the S1 ← S0 and S1 → S0 are determined to be 0.35 and 0.36 Bohr magneton, respectively. These high values of magnetic transition dipole moments support the intramolecular charge transfer nature of the lowest excited state from nitrogen to carbon in heptazine and further confirm the degeneracy of S1 and T1.

Cashew nut shell liquid (CNSL) residue as a greener corrosion inhibitor: Experimental and DFT studies of intensifier effect

Industrial applications such as acid pickling and descaling justify the need for corrosion inhibitors. Among biomass derived inhibitors, there is the distillation residue of the cashew nut shell liquid (CNSL), which consists of a polyaromatic structure. The purpose of this work was to evaluate the synergistic effect of CNSL residue with KI through experimental (15 % HCl) and DFT studies. Three theoretical models were used with different radicals drawn from the experimental chemical characterization of the CNSL residue (CNSL/phenyl, CNSL/n-butyl and CNSL/tert-butyl substituents). The formulation containing intensifier, B1 + KI, achieved 89.84 % efficiency when compared to B1 (83.52 %) by linear polarization resistance. The concentration effect of formulation B1 was also evaluated, and the highest efficiency was achieved by B1 (6.0 % v/v) at 333 K (96.49 %). The presence of inhibitory film was confirmed by EDS, and a more uniform surface was observed in the presence of the corrosion inhibitor formulations. The DFT studies revealed that the proposed CNSL residue model has the potential to be used as a corrosion inhibitor, especially the CNSL/phenyl inhibitor. In acid medium, it was demonstrated that the corrosion inhibitor properties were intensified. Finally, the analysis of the interaction of chloride and iodide ions with the CNSL/phenyl compound showed that the presence of halides can improve the inhibitory properties by increasing the dipole moment values.

Dipole momenta and compositeness of the τ lepton at Belle II

The large number of τ leptons available at the Belle II experiment makes it possible to study their properties and the extent of their compositeness. We propose a strategy that relies on three observables defined in terms of elements of the polarization density matrix of the produced τ pairs, which we obtain via quantum tomography. We find that these observables can explore values of the magnetic dipole moment down to 6.3×10−4, which is 2 orders of magnitude better than the current experimental limit, constrain the electromagnetic radius below 4.3×10−3 fm, and exclude an electric dipole moment larger than 1.7×10−17 e cm. The quoted limits are at the 95% confidence level (CL) and are obtained for a benchmark integrated luminosity of 1 ab−1 and a Monte Carlo estimate of the statistical sensitivity. Published by the American Physical Society 2024

КОНФОРМАЦИОННЫЕ СВОЙСТВА И ЭЛЕКТРОННАЯ СТРУКТУРА ПРОТИВООПУХОЛЕВОГО АГЕНТА TYR-SER-LEU

Molecular modeling methods were used to study the features of the spatial and electronic structure of the antitumor tripeptide YSL (Tyr-Ser-Leu), developed by Chinese scientists. The conformational analysis of the molecule revealed a limited set of its energetically preferable conformational states in a certain range of relative energy. The nature of the forces stabilizing the low-energy conformations of the tripeptide molecule was determined. As a result of the study, the energetically preferable ranges of dihedral angles, the energy contributions of interresidual interactions and hydrogen bonds, as well as the mutual arrangement of residues and their side chains in low-energy conformations of the tripeptide were also determined. Using the methods of molecular mechanics, the energy contributions of intramolecular interactions in low-energy conformational states of the molecule were obtained. Based on quantum-chemical calculations, the distribution of electron density and the values of dipole moments of the most optimal spatial structures of the YSL tripeptide molecule were determined. The reactivity of the tripeptide was also studied by quantum chemical calculations based on the obtained electronic characteristics of each low-energy conformation of the molecule. Using the calculated coordinates of the atoms of the energetically preferable structures of the molecule, their molecular models were built, the comparison of which makes it possible to identify the structural criteria necessary to create a drug suitable for clinical use.

The Influence of Eugenol in Lubrication Properties of Crude Jatropha Curcas Lin

In machining processes, vegetable oil based lubricant has very promising future to substitute petroleum based lubricant. Due to sustainability issue, lubricants from natural resources is sought after as complement or even substitute for non renewable lubricants. Jatropha curcas Lin oil (JCO) is one of such natural oil. When tested as lubricant, JCO demonstrates good performance and decomposition properties. The research on JCO usually study the performance the oil by characterizing of friction reduced parameters and rarely to analyze deeper in terms of the role of molecular interaction between components of vegetable oil and metal surfaces. To analyses the moleculer interaction, a commercially available software for molecular interaction simulation is employed. In order to simulate the interactions, the procedure of simulation are firstly construct molecular model of JCO components. The model then is employed as basis for the software to calculate interactive forces of each atom or molecule with the neighboring one thru their positions. From the simulation results, it was concluded that value of dipole moment, polarisability, and bond energy of Jatropha oil compound decreased when the concentration of eugenol is increasing. The conclusion is hold true up to 20% of eugenol additon.

Density Functional, Dielectric Studies and Anticancer Activity of (2e)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-Trimethoxyphenyl) Prop-2-en-1-One

In this work, the optimized structure parameters, and vibrational wavenumbers of (2E)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-trimethoxyphenyl) prop-2-en-1-one (BTTP) molecule have been predicted by Density Functional Theory (DFT) method with B3LYP/6–311++G (d,p) basis set. The calculated vibrational wavenumbers have been compared with observed FT-IR (4000 − 400 cm−1) and FT-Raman (3500 − 100 cm−1) wavenumbers. The difference between the observed and the scaled wavenumber values of most of the fundamentals is very small. Using the aid of VEDA 4 software, the vibrational assignments were made using potential energy distributions. The calculated HOMO, LUMO energies and energy differences demonstrate that charge transfers take place within the molecule. The stability of the molecule arising from hyperconjugative interactions, and charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results provide that charge in electron density (ED) in the bonding, and antibonding orbital and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. Thermodynamic parameters such as entropy (S), enthalpy changes (ΔH) and heat capacity at constant pressure (Cp) are calculated in the temperature range from 100 to 700 K. The first hyperpolarizability (β), dipole moment (μ), and polarizability (α) values are being used to confirm the nonlinear optical behavior of the molecule. In addition, the dielectric properties explain the interactions between the sample and solvent at high frequencies. Finally, the compound is taken for the docking studies and molecular docking was performed against the potential target protein tankyrase and the results are compared with the drug Warfarin. The anticancer activity of BTTP confirms that it can be treated as antineoplastic against the two tested cell lines.

Anomalous variations of optical properties in the vicinity of level anti-crossing in InAs/GaAs conical quantum dot nanowire

The present study focuses on the investigation of the linear and nonlinear optical properties corresponding to electronic transitions in the vicinity of Level Anti-Crossing (LAC) points from a theoretical perspective. The system under consideration is an InAs conical quantum dot embedded in an infinite GaAs nanowire. The special configuration of the system leads to repeatedly LAC points in the energy spectrum of the system, three of which are considered here. The findings indicate a forward-backward shift in the energy location of the linear and non-linear Absorption Coefficient (AC) around the LAC. On the other hand, it is demonstrated that in this vicinity, AC for the transition to one of the crossing levels vanishes while that of the other maximizes. It is also found that, save for the lowest transition, the nonlinear component has essentially little share of the total AC, nearly for all incident photon energies, due to the limited and low values of the transition dipole moment.