Analysis Of Wave Functions Research Articles

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes.

Oligothiophenes have long been used as model compounds to understand the chemistry of polythiophenes. Herein, we have some quantum chemical calculations and intra- and inter-molecular interaction calculations of a series of oligothiophenes such as terthiophene, quintetthiophene, sevensthiophene, terthiophene-terthiophene, terthiophene-water, terthiophene-methanol, and terthiophene-chloroform performed by time-dependent density functional theory (TD-DFT), density functional theory (DFT), and Multiwfn: a multifunctional wavefunction analyzer. The UV-vis spectra, HOMO-LUMO energies, NBO analysis, MEP, molecular structures, and electronic properties were computed using DFT/TD-DFT at the level of B3LYP/6-31+ G (d,p) and described. The nature of molecular interactions between terthiophene and solvents like water, methanol, and chloroform were also investigated using non-covalent interaction index (NCI), reduced density gradient (RDG), localized orbital locator (LOL), and electron localization function (ELF) topological analyses. Besides, Fukui functions and energy of population density-of-states were computed using the same method. The calculation results show that there are some changes in the terthiophene with the addition of solvent to the medium. DFT calculations were performed using the Gaussian 09 software and GaussView 5.0 visulation program. Multiwfn software is used to calculate the reduced density gradient (RDG) scatterplots, non-covalent interactions (NCI), ELF, LOL, Fukui analysis, and energy of population density-of-states of oligothiophenes.

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

AbstractEfficient determination of proteinogenic amino acid is of great relevance, and evaluating the intrinsic interaction of this amino acid of interest with nanotubes play a crucial role in adsorption and sensing mechanism, and in determining proteinogenic amino acid measurement index. As such, the study apparently sought to examine the adsorption of the proteinogenic amino acid (proline) on the bare surfaces of carbon boron nitride, boron nitride, and boron nitride doped with the aluminum element nanotubes. In accordant with the geometric optimization, different dispersion models: PBE0, ωB97XD, M06‐2X, and B3LYP‐D3(GD3BJ) were used; note that the latter is used only in wave function analysis studies. Studies show that the strongest adsorption belongs to boron nitride nanotubes doped with aluminum (BNAldopNT), with similar and more negative adsorption energy of ‐0.719, ‐1.393, ‐1.001, and ‐1.098eV respectively for the various benchmarked functionals utilized in the study. Then the highest energy and adsorption strength was obtained for the boron nitride nanotube (BNNT), and at the end is the carbon boron nitride nanotube (i.e. BNAldopNT > BNNT > BC2NNT). As such, in tandem with the energetic analysis carried out suggests that BNAldopNT might be a potent and preferred candidate for the adsorption of the proteinogenic amino acid (proline molecule)among other studied nanotubes, with respect to their respective adsorption energy values

Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations.

An efficient radical cascade cyclization of unactivated alkenes toward the synthesis of a series of ring-fused quinazolinones has been developed in moderate to excellent yields using commercially available ethers, alkanes, and alcohols, respectively, under a base-free condition in a short time without a transition metal as catalyst. Notably, the transformations can be carried out with the advantages of a broad substrate scope and high atomic economy. Density functional theory calculations and wavefunction analyses were performed to elucidate the radical reaction mechanism.

Size dependence of electronic spectrum for H-capped carbon chains, H-(C[tbnd]C)n-H (n = 3–9, 15): Analysis of its nature and prediction for carbyne

The electronic spectrum of carbon chains has not been well understood in nature and deserves further study. In the present work, (time-dependent) density functional theory [(TD-)DFT] was employed to investigate the geometric and electronic structures as well as the allowed 11Σu+ ← X1Σg+ electronic transition of the H-capped carbon chains H-(CC)n-H (n = 3–9). The calculated geometric parameters and vertical excitation energy are perfectly consistent with the known experimental observations. The size dependence of electronic and optical characteristics in carbon chains is explained in depth by wavefunction analysis for electronic excitation and paid special attention to through data fitting and extrapolation, whose accuracy is confirmed by the specified species with n = 15. The suggested extrapolation formulas allow estimating the behavior of the electronic and optical properties for increasing chain length and even obtaining the limit values for sp-hybridized carbon allotrope carbine.

Photoionization Cross Section for H@Cn${\text{H@C}}_{n}$ Implanted in Nonideal Classical Plasmas

AbstractIn this study, photoionization cross sections of guest hydrogen atom in endohedral fullerene () modeled by the Woods–Saxon confinement potential implanted in the nonideal classical plasma (NICP) under spherical confinement are reported for the first time in the related literature. The relevant wave equation is solved numerically via the tridiagonal matrix method and then the energy levels, bound and continuum wave functions are interpreted. Plasma effect is examined by considering plasma temperature and density and is evaluated in the photoionization process. Since the plasma modifies the discrete and continuum spectra by changing the potential energy of hydrogen atom, it closely affects the overlapping of the wave functions of ground state and continuum state. This effect has a distinct response on photoionization resonances. Using different values of endohedral confinement parameters, which means regarding different types of fullerenes, detailed analysis of energy levels, bound and continuum wave functions, and photoionization cross sections are provided by evaluating confinement width, depth, smoothing effect and distance from the spherical encompassement center. The photoionization process of implanted in the NICP (nonideal classical plasma) is highly sensitive to both plasma and endohedral confinement. At this sensitivity, Cooper resonance character is like an encoder for fullerene structure.

The enhanced separation effect of synthesized hydroxyapatite incorporated with ethylenediamine-tetramethylene phosphonic acid for Zn2+ and Co2+ ions and the deep insight into mechanism

Hydroxyapatite (HAP) incorporated with ethylenediaminetetramethylene phosphonic acid (EDTMP) was prepared and used for the separation of the toxic Zn2+ and Co2+ heavy metal ions in an aqueous solution. When the doping amount of EDTMP was 20%, the adsorption capacity of 20ED-HAP composite for Zn2+ and Co2+ reached 229.5 mg/g and 162.4 mg/g, which was 11.0 times and 11.8 times that of synthesized HAP in the absence of EDTMP. The effects of different concentrations of common coexisting ions such as Na+, K+, Ca2+, and Mg2+ were explored, and the removal rate of Co2+ or Zn2+ in a simulated actual water environment was also investigated. The removal of cobalt ions by EDTMP-HAP complex included ion exchange and surface complexation mechanisms. In addition to the above two mechanisms, the separation of zinc ions involved the dissolution precipitation mechanism with the formation of CaZn2(PO4)2·2H2O. Moreover, the affinity between EDTMP and HAP was revealed via Independent Gradient Model based on the Hirshfeld partition of molecular density (IGMH) and Hirshfeld surface analysis. Meanwhile, the interaction mechanism between EDTMP and Co2+ or Zn2+ was explored in depth through Multiwfn wavefunction analysis. The prepared adsorbent could be used as a low-cost potential adsorbent for toxic Zn2+ and Co2+ ions.

Three-quasineutron γ-band in 127Xe

Structures of negative parity multi-quasiparticle states in 127Xe have been investigated through in-beam γ-ray spectroscopy. Excited states were populated via the 122Sn(9Be, 4nγ)127Xe fusion-evaporation reaction at E beam = 48 MeV. Two new negative parity bands have been identified and their structures have been discussed using the triaxial projected shell model (TPSM) approach. One of the bands is established above the I π = 27/2− state at 3702 keV and based on the experimental inferences and TPSM results, this band is interpreted as a γ-band built on a three-quasineutron configuration. The second sequence, found above I π = 31/2− state at 4848 keV, is proposed to have a two-proton aligned configuration (), considering the properties of this band with the neighbouring isotopes. The analysis of the TPSM wave function substantiates the proposed interpretation of this band.

Effect of CO2 and methyl groups reaction kinetics on the ignition and combustion of diesel surrogate fuel: Part Ⅰ. Reaction mechanisms

The study aims to examine the impact of CO2 concentration gradient on the ignition and combustion of a diesel surrogate fuel composed of 70% C7H16 and 30% C7H8. The investigation focuses on the weak oxidation of CO2 through its reaction with methyl groups (CH, CH2, and CH3 radicals). Firstly, the molecular bond-breaking recombination process between CO2 and methyl groups is calculated using Born-Oppenheimer molecular dynamics with the UB3LYP/6–311++g (d, p) level of theory. Subsequently, the electronic distribution and competition of the molecule surface are analyzed through various wave function analyses to identify the reactive sites. Secondly, the precise potential energy surface and reaction rate are calculated based on the acquired reaction process information. This calculation employs the B2PLYP/def2-TZVP level of theory and transition state theory. Finally, extensive molecular dynamics simulations of CO2 and methyl groups are conducted using reaction force fields. These simulations provide insights into the temperature-energy variation within the system and the resulting chemical reaction network. The optimized combustion mechanism for the binary fuel is derived, focusing exclusively on the influences of CO2 and O2 while excluding those of N2 and other extraneous gases. The results demonstrate exothermic reactions of CO2 with CH and CH2 radicals at 850 K, yielding ΔG values of −238.91 kJ/mol and −209.96 kJ/mol, respectively. Conversely, CO2 reacts with CH3 radicals in heat-absorbing reactions at 850 K, resulting in a ΔG of 491.73 kJ/mol. Additionally, the chemical impact of CO2 exhibits both promotional and inhibitory effects on combustion. The CO2 molecule exhibits weak oxidation properties due to the presence of active sites on its surface characterized by minimal values of electrostatic potential (-50.17 kJ/mol) and average local ionization energy (61.92 kJ/mol) at the O-atomic end. The molecular dynamics process involving the methyl groups and CO2 system exhibits a heat absorption phenomenon. This behavior can be attributed to the participation of CO2 not only in the reactions with methyl groups but also with formaldehyde and ethylene, among others.

Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques

The present study focuses on structural and chemical analyses of N-phenylmorpholine-4-carboxamide benzene-1,2-diamine (PMCBD) using quantum computational methods. The calculated bond angle, length, and dihedral angle between atoms were compared with measured values. The observed and stimulated FT-IR (Fourier Transform Infrared Spectroscopy) spectra parameters for vibrational wavenumbers and their associated PED (Potential Energy Distribution) values in percentage have been obtained from VEDA4 software. The electronic transitions of PMCBD were discussed by TD-SCF/DFT/B3LYP based on the 6-311++G(d,p) basis set with solvents such as chloroform, ethanol, and dimethyl sulfoxide (DMSO) and gas. Density functional computations were used to study the band energy between HOMO and LUMO using the B3LYP/6-311++G(d,p) level. Mulliken analysis and natural population analysis were used for a better understanding of charge levels on different atoms such as N, H and O. The natural bonding orbital (NBO) analysis proved helpful in studying molecular and bond strengths. (NBO). The ESP acquired data on the molecule's size, shape, charge density distribution, and chemical reactivity site. This was done by mapping electron density on the surface with electrostatic potential. Non-linear optical detection of PMCBD was also discussed. Aside from the electron localization function map, state densities are also mapped using Multiwfn software, a wave function analyzer.

Structure Regulation of Sodium Ion on Nanosilica Growth Visualized Using 29Si Nuclear Magnetic Resonance Spectroscopy

Understanding the action mechanism of sodium ions in sodium silicate solutions is necessary for the synthesis of nanosilica. The microstructure of sodium silicate solutions with SiO2:Na2O ratios ranging from 2 to 4 was characterized by 29Si nuclear magnetic resonance spectroscopy, and the magnetic shielding tensor of the nuclear magnetic field was calculated using the density functional theory. Sodium ions contribute significantly to the magnetic shielding tensor, thereby playing a key role in the structural evolution of sodium silicate solution species. Wave function analysis was used to further study the mechanism of action of sodium ions. Theoretical calculation results show that Na not only affects the magnetic shielding and regulates the splitting and change of NMR peaks but also regulates the aggregation-free energy and growth morphology of silica nanoparticles. Thus, the structural regulation of sodium ions on nanosilica growth and aggregation was proposed. Magnetic shielding caused by partial symmetry disappears with the reduction of sodium ions in the system, resulting in uniform magnetic shielding. Meanwhile, the anisotropic aggregation free energy of microscopic particles tends to be isotropically distributed, resulting in the spherical growth tendency of the nanosilica particles. Small-angle X-ray scattering and transmission electron microscopy were used to verify these conclusions. In this work, we adopted the leading quantum chemical computational methods with advanced computer technology and quantum chemical methods to research the microscopic effect of sodium ions during nanosilica growth, thereby overcoming the limitations of the analytical experience and paradigm established with traditional organic chemistry and providing important theoretical reference value for the field of spectral systems and characterization measurement methods. At the same time, the reasonable mechanism of action is proposed, which greatly expands the product application field of nanosilica.

MOF衍生的单原子催化剂中γN原子在ORR反应中的远程作用及其调制机制

The development of fuel cells is conducive to achieving carbon peaking and carbon neutrality goals, but the oxygen reduction reaction (ORR) of its cathodes is still kinetically slow due to multi-step proton-coupled electron transfer. Currently, metal-organic frameworks-derived single-atom catalysts (SACs) are emerging as efficient ORR catalysts. However, the outer layer structure of the active site is difficult to be determined, resulting in the uncertainty of the reaction mechanism. Here, the dual effect of the outer γN atom on its neighboring βC atom and the distant metal center was investigated. The results show that the doping of γN with different locations and amounts changes the electronic configuration of the replaced C sites in Fe-N4/C-γNx structures, which in turn affects the charge distribution of the βC atom closer to the metal center. And these changes indirectly affect the electron distribution and spin of the metal center through long-range effects, significantly enhancing the ORR performance of the 4-e− paths. More importantly, the electronegativity-enhanced βC atoms are thus more likely to adsorb the OH moiety in alkaline electrolyte typically used in experiments. Thus, a γN-modulated βC-assisted pathway was predicted and a higher thermodynamic limiting potential of ORR than that of the common 4-e− pathway was achieved. Further wavefunction analysis, based on the potential limiting steps, provided an understanding on the electronic level and revealed the significance of precise design and characteristics of γN site in analogous SACs.

Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects.

In this study, the reactions of hydrated electron (e-(aq)) with alkyl and aryl halides were simulated with an ab initial molecular dynamics (AIMD) method to reveal the underlying mechanism. An original protocol was developed for preparing the proper initial wavefunction guess of AIMD, in which a single electron was curled in a tetrahedral cavity of four water molecules. Our results show that the stability of e-(aq) increases with the hydrogen bond grid integrity. The organic halides prefer to react with e-(aq) in neutral or alkaline environment, while they are more likely to react with hydrogen radical (the product of e-(aq) and proton) under acidic conditions. The reaction between fluorobenzene/fluoromethane and hydrogen radical is considered as the least favorable reaction due to the highest reaction barriers. The bond dissociation energy (BDE) suggested that the cleavage of the carbon-halogen bond of their anion radical might be a thermodynamically favorable reaction. AIMD results indicated that the LUMO or higher orbitals were the e-(aq) migration destination. The transplanted electron enhanced carbon-halogen bond vibration intensively, leading to bond cleavage. The solvation process of the departing halogen anions was observed in both fluorobenzene and fluoromethane AIMD simulation, indicating that it might have a significant effect on enthalpy. Side reactions and byproducts obtained during the AIMD simulation suggested the complexity of the e-(aq) reactions and further investigation was needed to fully understand the reaction mechanisms. This study provided theoretical insight into the pollutant environmental fate and constructed a methodological foundation for AIMD simulation of analogous free radical reactions. The theoretical calculation was conducted on the combination of Gaussian16 and ORCA5.0.3 software packages. The initial geometries, as well as the wavefunction initial guesses, were obtained at PBE0/ma-def2-TZVP/IEFPCM-water level in Gaussian16 unless otherwise stated. AIMD simulations were performed at the same level in ORCA. Wavefunction analysis was carried out with Multiwfn. The details methods were described in the section "Computational details" section.

Lithospheric evolution of eastern Arabia based on surface wave and receiver function analyses

The geodynamic evolution of Eastern Arabia comprises three major events that must have acted on the entire lithosphere below the present-day passive continental margin. Starting with the Pan-African plate assembly during the Late Proterozoic, NNE-oriented structural trends were established which were reactivated during Infracambrian and Ordovician extension. Permian Pangean breakup and rifting created two rift axes to form the present-day geometry of the eastern and northern passive margins of Eastern Arabia. SW-directed obduction of the Semail Ophiolite during the Late Cretaceous was the latest major tectonic event that shapes the present-day geology of northern Oman. Recent anisotropic ambient noise tomography, surface wave analysis of earthquake data and receiver function analysis reveal the present-day lithospheric thickness of ∼100 km, and the previously unknown, highly variable internal structure of the East Arabian continental crust. We integrate all newly available seismological observations into a consistent geodynamic model that describes the evolution of lithospheric thickness and crustal heterogeneity, identifies crustal segmentation and relates inherited structures to lateral variations within the dynamics of ophiolite obduction.A sharp, NNE-striking contrast of ∼10% in shear wave velocity (VS) in the lower crust separates felsic Arabian continental crust in the NW from intermediate lithologies in the NE of Oman. This crustal segmentation is interpreted as being established during the Pan-African orogeny. High VS in the lower crust of northeastern Oman is likely due to Permian mafic intrusions related to the Pangean breakup. Mild crustal thickening below todays high topography is attributed to Late Cretaceous time, where northward continental subduction below the Neo-Tethys led to underthrusting and thickening of the continental crust and ultimately to obduction of the Semail Ophiolite.After post-obduction relaxation, we argue that lithospheric thickness, margin perpendicular fast directions of anisotropy and contemporaneous mid- to late Eocene basanite intrusions are indicative of an overall relaxed state of stress of the lithosphere at that time. In consequence, we propose marginal erosion of the base lithosphere on the passive Arabian plate margin during the Late Eocene as a geodynamic process that facilitated margin-wide emergence of the Oman Mountains. Altogether, the present configuration of the lithosphere in northeastern Arabia preserves imprints from Late Proterozoic Pan-African assemblage, Permian Pangean break-up, Late Cretaceous subduction and ophiolite obduction, and Cenozoic post-obduction evolution.

Remark on modular weights in low-energy effective field theory from type II string theory

We revisit the modular weights in type IIB magnetized D-brane models. The simple analysis of wave function shows that the four-dimensional matter fields have the modular weight -1/2, but it may shift as one in type IIA intersecting D-brane models. For example, the localized gauge flux as well as the localized curvature can shift the modular weight in the magnetized D-brane models. Such corrections do not affect physical couplings such as physical Yukawa couplings. However, it leads to differences in supersymmetry breaking sfermion masses, which depend on the modular weights, although the A-term coefficients and the sum of sfermion masses squared seem to be the same between two models.

The immobilization of Sr(ll) and Co(ll) via magnetic easy-separation organophosphonate-hydroxyapatite hybrid nanoparticles

The magnetic Hexamethylene diamine tetramethylene phosphonic acid (HDTMP)-hydroxyapatite nanoparticles (HD-MHAP) were firstly prepared and applied for the immobilization of radioactive Sr2+ (Strontium ion) and Co2+ (Cobalt ion). The molar ratio of organic phosphine in HDTMP to total phosphorus was 10% (10HD-MHAP) and can also be easily separated from aqueous solution. At the equilibrium concentration of Sr2+ and Co2+ (200 mg/L), the adsorption capacity of MHAP and 10HD-MHAP on Co2+ was 28.4 mg/g and 172.3 mg/g, respectively and for Sr2+, the adsorption capacity was 54.9 mg/g and 320.7 mg/g. Additionally, the desorption percentage of Sr2+ (%) and Co2+ (%) was very low, which was 0.66 and 1.61, respectively. This is significant because the irreversible adsorption of HDTMP/Fe3O4/HAP composite for Sr2+ and Co2+ ensures the captured radionuclides will not be released back into the aquatic systems. Moreover, the affinity between HDTMP and HAP and the coordination of HDTMP and Sr2+ or Co2+ was probed by Multiwfn wavefunction analysis. The results indicated that the formation of a ternary surface complex of MHAP-HDTMP-M (Sr2+ or Co2+) was the key to the excellent immobilization performance of HD-MHAP composite for Sr2+ or Co2+.

Electronic structure and detonation property prediction of pentazolate derivatives: Aminopentazole, diaminopentazole cations, azopentazole, and 1,2-diazopentazole

In this study, various polynitrogen pentazolate derivatives: aminopentazole, diaminopentazole cations, azopentazole (N12), and 1,2-diazopentazole (N14), were designed and computed. Based on quantum chemistry calculations and wavefunction analyses, the equilibrium geometry, bond orders, atoms-in-molecules (AIM) analysis, atomic charges, electrostatic potential distribution, frontier molecular orbitals, and many indices to represent aromaticity were determined and represented. In addition, their densities, heats of formation, detonation properties, and impact sensitivities were calculated using thermodynamics methods. These polynitrogen pentazolate derivatives could exhibit high density (1.668–1.965 g·cm−3); high heat of formation (2.96–15.86 kJ·g−1); outstanding detonation performance (D: 9070–12,243 m·s−1, P: 34.8–70.0 GPa); in particular, N14 (D: 12,243 m·s−1, P: 70.0 GPa); acceptable thermostability and sensitivity (h50: 12–49 cm). The excellent energetic performance demonstrates that polynitrogen pentazolate derivatives are promising energetic materials. The synthesis of aminopentazole and diaminopentazole cations may be achieved via an amination agent and the synthesis of N12 and N14 using an oxidizing agent.

Consequences of Overfitting the van der Waals Radii of Ions.

Atomic radii play important roles in scientific research. The covalent radii of atoms, ionic radii of ions, and van der Waals (VDW) radii of neutral atoms can all be derived from crystal structures. However, the VDW radii of ions are a challenge to determine because the atomic distances in crystal structures were determined by a combination of VDW interactions and electrostatic interactions, making it unclear how to define the VDW sphere of ions in such an environment. In the present study, we found that VDW radii, which were determined based on the 0.0015 au electron density contour through a wavefunction analysis on atoms, have excellent agreement with the VDW radii of noble-gas atoms determined experimentally. Based on this criterion, we calculated the VDW radii for various atomic ions across the periodic table, providing a systematic set of VDW radii of ions. Previously we have shown that the 12-6 Lennard-Jones nonbonded model could not simultaneously reproduce the hydration free energy (HFE) and ion-oxygen distance (IOD) for an atomic ion when its charge is +2 or higher. Because of this, we developed the 12-6-4 model to reproduce both properties at the same time by explicitly considering the ion-induced dipole interactions. However, recent studies showed it was possible to use the 12-6 model to simulate both properties simultaneously when an ion has the Rmin/2 parameter (i.e., the VDW radius) close to the Shannon ionic radius. In the present study, we show that such a "success" is due to an unphysical overfitting, as the VDW radius of an ion should be significantly larger than its ionic radius. Through molecular dynamics simulations, we show that such overfitting causes significant issues when transferring the parameters from ion-water systems to ion-ligand and metalloprotein systems. In comparison, the 12-6-4 model shows significant improvement in comparison to the overfitted 12-6 model, showing excellent transferability across different systems. In summary, although both the 12-6-4 and 12-6 models could reproduce HFE and IOD for an ion, the 12-6-4 model accomplishes such a task based on the consideration of the physics involved, while the 12-6 model accomplishes this through overfitting, which brings significant transferability issues when simulating other systems. Hence, we strongly recommend the use of the 12-6-4 model (or even more sophisticated models) instead of overfitted 12-6 models when simulating complex systems such as metalloproteins.

Resonance Structure of 8Be within the Two-Cluster Resonating Group Method

A microscopic two-cluster model is applied to study the elastic alpha-alpha scattering and the resonance structure of 8Be. The model is an algebraic version of the Resonating Group Method (RGM), which involves the complete set of oscillator functions to expand the wave function of a two-cluster system. The interaction of nucleons inside each cluster and the interaction between clusters are determined by the well-known semirealistic nucleon-nucleon potentials which are employed in calculations. They differ by a size of the core at small distances between nucleons and realize the strong, moderate, and weak cores. They allow us to study dependence of calculated quantities on the shape of a nucleon-nucleon potential. The detailed analysis of resonance wave functions is carried out in the oscillator, coordinate, and momentum spaces. Effects of the Pauli principle on the wave functions of the 8Be continuous spectrum states are thoroughly studied.

DFT and Molecular Docking Analysis of Newly Synthesized Compound (2E)-3-[3-(Benzyloxy) Phenyl]-1-(4’-Chlorophe-Nyl)- 2-Propen-1-One [Bpclpo

Background: The parent molecule in the skeleton of this chalcone is the benzyloxy phenyl, which is linked to the chlorophenylpropen at C-3. The hydrophobic phenyl groups are naturally resistant to oxidation and reduction. Antiviral, antimalarial, antibacterial, anti-inflammatory, anticancer, antioxidant, antitubercular, and anti-Alzheimer activities are among the many pharmacological properties of chalcone derivatives. As a result, chalcone-based compounds are investigated using molecular docking and molecular modelling calculations to determine their suitability for drug formulation. Aims: To synthesise (2E)-3-[3-(benzyloxy) phenyl]-1-(4’-chlorophenyl)-2-propen-1-one [BPClPO] and perform DFT and molecular docking analysis of the synthesized compound to better understand its medicinal properties. Objective: The characterization of BPClPO is investigated in this study using various approaches, including wavefunction analysis and spectral analysis, which are associated with quantum chemical calculations to investigate its medicinal properties. Methods: The Gaussian 09W programme was used to perform computational chemistry calculations. The BPClPO's molecular structure was optimised, and the vibrational frequencies, Natural Bond Orbital (NBO), Fukui function, electronic properties and Nuclear Magnetic Resonance (NMR) chemical shifts were calculated using the B3LYP/6-311G (d, p) as the basis set. The VMD user interface and Multiwfn (3.4.1) software were used to conduct topological analyses of the Electron Localization Function (ELF), Localized Orbital Locator (LOL) and Reduced Density Gradient (RDG). The binding sites of active cancer proteins were calculated using the auto dock and auto grid. Results: Theoretical reaction path investigation was done for BPClPO to detect reactions from the parent chemical to the synthesized compound. Theoretical bond lengths and bond angles are compared with XRD values. Theoretical values of vibrations caused by electron-rich and electrondeficient centres were investigated. The electronic spectra of λmax were examined under UV-Vis light and the electron absorbance spectrum was absorbance wavelength and oscillator strength compared to theoretical values. The electron-rich carbon atoms are de-shielded in NMR, resulting in stronger fields and chemical shifts. The Harmonic Oscillator Model of Aromaticity (HOMA)and the retain ability of aromaticity in the addition and removal of electrons are examined in the Nucleus Independent Chemical Shift (NICS) study. The stability of the compound was investigated using Thermo- Gravimetric analysis and Differential Scanning Calorimeter (TG/DSC) analysis. Four cancer proteins with the reactive site were studied in docking simulations. Conclusions: The NBO analysis determined the intramolecular charge transfer within the molecule of high stabilization transition from C34-C37 donor to C35-C39 acceptor of (22.31 Kcal/mol) (π→π*) due to phenyl transition belonging to Cl atom in the ring. In the solvent phase, UV-visible spectra reveal a prominent peak at 300 λmax, with an absorbance range of intensity of 0.6983. (a.u.). According to TG/DSC experiments, the molecule begins to break around 290-370°C, and total decomposition occurs at 300°C. The molecule was found to have a higher bioactivity than and was employed related more to medicinal properties mechanism(s) of action in drug docking investigations.

Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory.

We present a large set of vertical excitation calculations for the ortho-nitrobenzaldehyde (oNBA) molecule, which exhibits a very challenging excited-state electronic structure like other nitroaromatic compounds. The single-reference methods produce mostly consistent results up to about 5.5eV. By contrast, the CAS second-order perturbation theory (CASPT2) results depend sensitively on the employed parameters. At the CAS self-consistent field level, the energies of the bright states are strongly overestimated while doubly excited states appear too low and mix with these states. This mixing hampers the CASPT2 step, leading to inconsistent results. Only by increasing the number of states in the state-averaging step to about 40-to cover all bright states embedded in the double excitations-and employing extended multistate CASPT2 couldCASPT2 results consistent with experimentbeobtained. We assign the four bands in the molecule's spectrum: The weakest band at 3.7eV arises from the states, the second one at 4.4eV from the ( ) state, the shoulder at 5.2eV from the ( ) state, and the maximum at 5.7eV from the ( ) states. We also highlight the importance of modern wave function analysis techniques in elucidating the absorption spectrum of challenging molecules.