Synthesis, Characterization and DFT Calculations of a Novel Pyrazole Derivative 4-(1-Phenyl-5-(p-Tolyl)-2,5-Dihydro-1H-Pyrazol-3-Yl)Benzo[c][1,2,5]Oxadiazole

s Heterocyclic compounds like pyrazoline was synthesized along to the reaction of phenyl hydrazine hydrochloride with 3-(benzo [c][1,2,5] oxadiazol-4-yl)-1-phenylprop-2-en-1-one undergoing in reflux condition. This compound going to begood yields.A thoroughly fresh compound wasindicating by IR, 1H, and 13C elemental analysis. Stimulate the calculated HOMO/LUMO, MEP and mulliken population analysis and NLO was compare to the experimental analysis of this data. The optimized theoretical structure parameters betide collate to the satisfied assent with the experimental structure. Keywords: Pyrazoline, Heterocycles, NLO, HOMO/LUMO, Optimized structure, Mulliken charges. Graphical Abstract

Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second 1[NiIILH]2+ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-CCO2 bond and the oxidation state of the central Ni atom. It was found that in the [NiLH] complex, the central atom is reduced to Ni0 and/or NiI and is thus able to bind CO2 via a single σ bond. In addition, the two-electron reduced 3[NiL]2− species also shows an affinity forwards CO2.

Effect of Doping on the Photoelectric Properties of Borophene

Borophene is a new type of two-dimensional material with a series of unique and diversified properties. However, most of the research is still in its infancy and has not been studied in depth. Especially in the field of semiconductor optoelectronics, there is no related research on the modulation of photoelectric properties of borophene. In this work, we focus on the effect of doping on the photoelectric properties of borophene by using the first-principles pseudopotential plane wave method. We calculate the geometric structure, electronic structure, Mulliken population analysis, and optical properties of impurity (X = Al, Ga) doped α-sheet borophene. The results show that α-sheet borophene is an indirect band gap semiconductor with 1.396 eV. The band gap becomes wider after Al and Ga doping, and the band gap values are 1.437 eV and 1.422 eV, respectively. Due to the orbital hybridization between a small number of Al-3p electrons and Ga-4p state electrons and a large number of B 2p state electrons near the Fermi level, the band gap of borophene changes and the peak value of the electron density of states reduces after doping. Mulliken population analysis shows that the B0-B bond is mainly covalent bond, but there is also a small amount of ionic bond. However, when the impurity X is doped, the charge transfer between X and B atoms increases significantly, and the population of the corresponding X-B bonds decreases, indicating that the covalent bond strength of the chemical bonds in the doped system is weakened, and the chemical bonds have significant directionality. The calculation of optical properties shows that the static dielectric constant of the borophene material increases, and the appearance of a new dielectric peak indicates that the doping of Al and Ga can enhance the ability of borophene to store electromagnetic energy. After doping, the peak reflectivity decreases and the static refractive index n0 increases, which also fills the gap in the absorption of red light and infrared light by borophene materials. The research results provide a basis for the development of borophene materials in the field of infrared detection devices. The above results indicate that doping can modulate the photoelectric properties of α-sheet borophene.

Comparative DFT study on selective hydrogenation of acrolein catalyzed by pure Mo2C(001) and Pt/Mo2C(001)

In this paper, Density Functional Theory (DFT) calculations were conducted to study the adsorption and stepwise hydrogenation of acrolein (CH 2 =CHCH=O) on pure Mo 2 C(001) and Pt/Mo 2 C(001). The electronic properties were investigated by Mulliken population analysis. The results showed that Mo atoms obtained some electrons from surrounding Pt and C atoms, thereby enhancing the hydrogenation activity of Mo atoms around Pt atoms and forming local active sites dominated by Mo atoms around Pt atoms. As a result, the adsorption energy of the species on Pt/Mo 2 C(001) is generally higher than that on Mo 2 C(001), and the activation energies of the elementary reactions involved in stepwise hydrogenation of acrolein on Pt/Mo 2 C(001) are lower than those on Mo 2 C(001). Moreover, Pt/Mo 2 C(001) exhibits higher selectivity for C=O bond hydrogenation than Mo 2 C(001) and produces more allyl alcohol.

Modification of Electronic Structures with Lithium Intercalation in LixMn2O4 (x = 0 and 1) Studied by CRYSTAL14 Calculation Code

In this study, we calculate electronic structures for Mn2O4 and LiMn2O4 by using CRYSTAL14 ab-initio calculation code in order to understand electrode reaction mechanism of LixMn2O4 by lithiation/delithiation. Mulliken population analysis for all electrons show that the redox orbitals with lithiation and delithiation is O 2p orbitals. However, difference charge densities between majority and minority electrons indicate the change of distribution in Mn 3d orbitals by lithiation. This modification of distribution in Mn 3d orbitals suggests the change of electron configuration because the number of electrons at Mn atom is almost constant in Mulliken population analysis for all electrons. As a result, this modification of distribution in Mn 3d orbitals improves electron conductivity of this material.

Theoretical Insights into Three Types of Oxidized Starch-Based Adhesives: Chemical Stability, Water Resistance, and Shearing Viscosity from a Molecular Viewpoint

To better understand the origin and difference associated with chemical stability, water resistance, and shearing viscosity of three types of different oxidized modified starch-based adhesives, a detailed theoretical investigation from a molecular viewpoint has been performed using the AM1 semiempirical level and the DFT-B3LYP level, respectively. As a result, our findings suggest that, by Mulliken population analysis (MPA), frontier orbital analysis, and electrostatic potential (EP) analysis based on B3LYP/6-31G calculations, the chemical stability, water resistance, and shearing viscosity of the oxidized modified starch-based adhesives are uniformly improved and corresponding difference for each property presents an identical order: the oxidized grafted cross-linked starch-based adhesive > the oxidized grafted starch-based adhesive > the oxidized starch-based adhesive, which is well consistent with experimental results.