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

2022 ◽  
Vol 1048 ◽  
pp. 227-238
Author(s):  
P. Priyanka ◽  
S. Sivapriya ◽  
M. Gopalakrishnan ◽  
S. Pazhamalai ◽  
M. Seenivasan ◽  
...  
Keyword(s):  
Heterocyclic Compounds ◽  
Population Analysis ◽  
Structure Parameters ◽  
Mulliken Population Analysis ◽  
Pyrazole Derivative ◽  
Phenyl Hydrazine ◽  
Mulliken Population ◽  
Theoretical Structure ◽  
Homo Lumo ◽  
Experimental Structure

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

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

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4139
Author(s):  
Barbora Vénosová ◽  
Ingrid Jelemenská ◽  
Jozef Kožíšek ◽  
Peter Rapta ◽  
Michal Zalibera ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Oxidation State ◽  
Central Atom ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Theoretical Methods ◽  
Ni Oxidation ◽  
Shed Light

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.

scholarly journals Effect of Doping on the Photoelectric Properties of Borophene

2021 ◽  
Vol 2021 ◽  
pp. 1-7
Author(s):  
Chunhong Zhang ◽  
Zhongzheng Zhang ◽  
Wanjun Yan ◽  
Xinmao Qin
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Population Analysis ◽  
Covalent Bond ◽  
Infrared Light ◽  
Chemical Bonds ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Photoelectric Properties ◽  
Effect Of Doping

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.

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

Molecular Calculations of Interplanar Electronic Interactions in a Ybacu2O6+δ Cluster as a Function of the Oxygen Concentration.

1990 ◽  
Vol 209 ◽  
Author(s):  
J. A. Cogordan ◽  
L. E. Sansores ◽  
A. A. Valladares
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Population Analysis ◽  
Oxygen Stoichiometry ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Electronic Interactions ◽  
A Charge ◽  
Molecular Calculations ◽  
Scf Calculations

ABSTRACTMolecular ab initio SCF calculations on a cluster formed by Y, Cu(2)-O(2)-O(3) plane, Ba-O(1) plane and Cu(1)-O(4) chains are reported. The computations were performed for five different sets of lattice parameters of YBACu2O6+δ Each of these sets correspond to a values of the oxygen stoichiometry. Mulliken population analysis results show a charge transfer to the Cu(2)-O(2)-O(3) plane when the oxygen stoichiometry is increased from six to seven.

Sign in / Sign up

Export Citation Format

Share Document